5-{[2-(diethylamino)ethyl](methyl)amino}-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 372115
• Molecular Formular: C22H35N5O2
• Molecular Mass: 401.5456
• Monoisotopic Mass: 401.27907539
• SMILES: c1(c2c(n(n1)C)CCC(C2)N(CCN(CC)CC)C)C(=O)N(Cc1occc1)C
• Canonical SMILES: CCN(CCN(C1CCc2c(C1)c(nn2C)C(=O)N(Cc1ccco1)C)C)CC
• InChI: InChI=1S/C22H35N5O2/c1-6-27(7-2)13-12-24(3)17-10-11-20-19(15-17)21(23-26(20)5)22(28)25(4)16-18-9-8-14-29-18/h8-9,14,17H,6-7,10-13,15-16H2,1-5H3
• InChIKey: YXSJZKHTRVZIHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[2-(diethylamino)ethyl](methyl)amino}-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: 5-{[2-(diethylamino)ethyl](methyl)amino}-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: 5-[[2-(diethylamino)ethyl](methyl)amino]-N-(2-furylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.5075561
• LogD (pH = 7.4): -0.1632368
• Log P: 2.1403048
• Molar Refractivity: 128.891 cm^3
• Polarizability: 44.304737 Å^3
• Polar Surface Area: 57.75 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.16
• LOG S: -1.89
• Polar Surface Area: 57.75 Å^2
• Rotatable Bonds: 6