5-[(cyclopropylmethyl)(propyl)amino]-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 568821
• Molecular Formular: C22H32N4O2
• Molecular Mass: 384.51508
• Monoisotopic Mass: 384.25252628
• SMILES: c1(c2c(n(n1)C)CCC(C2)N(CC1CC1)CCC)C(=O)N(Cc1occc1)C
• Canonical SMILES: CCCN(C1CCc2c(C1)c(nn2C)C(=O)N(Cc1ccco1)C)CC1CC1
• InChI: InChI=1S/C22H32N4O2/c1-4-11-26(14-16-7-8-16)17-9-10-20-19(13-17)21(23-25(20)3)22(27)24(2)15-18-6-5-12-28-18/h5-6,12,16-17H,4,7-11,13-15H2,1-3H3
• InChIKey: PIVCPQFDUGICKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.40066236
• LogD (pH = 7.4): 0.42482367
• Log P: 3.067952
• Molar Refractivity: 122.5893 cm^3
• Polarizability: 42.051018 Å^3
• Polar Surface Area: 54.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.58
• LOG S: -3.4
• Polar Surface Area: 54.51 Å^2
• Rotatable Bonds: 6