N-[(5-chlorothiophen-2-yl)methyl]-1-methyl-3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase ID: 347752
• Molecular Formular: C23H25ClN4OS
• Molecular Mass: 440.9888
• Monoisotopic Mass: 440.14376012
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1sc(cc1)Cl)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: Clc1ccc(s1)CNC1CCc2c(C1)c(nn2C)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H25ClN4OS/c1-27-20-8-6-17(25-13-18-7-9-21(24)30-18)12-19(20)22(26-27)23(29)28-11-10-15-4-2-3-5-16(15)14-28/h2-5,7,9,17,25H,6,8,10-14H2,1H3
• InChIKey: KIOGQROEZABZJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-chlorothiophen-2-yl)methyl]-1-methyl-3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: N-[(5-chlorothiophen-2-yl)methyl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-methyl-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: N-[(5-chloro-2-thienyl)methyl]-3-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-1-methyl-4,5,6,7-tetrahydro-1H-indazol-5-amine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 4.01
• LOG S: -6.51

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.473325
• LogD (pH = 7.4): 3.0608962
• Log P: 4.4120336
• Molar Refractivity: 132.4659 cm^3
• Polarizability: 46.15222 Å^3
• Polar Surface Area: 50.16 Å^2