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

• ChemBase编号: 568821
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 5-[(cyclopropylmethyl)(propyl)amino]-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-[(cyclopropylmethyl)(propyl)amino]-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-[(cyclopropylmethyl)(propyl)amino]-N-(2-furylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.40066236
• LogD (pH = 7.4): 0.42482367
• Log P: 3.067952
• 摩尔折射率: 122.5893 cm^3
• 极化性: 42.051018 Å^3
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.58
• LOG S: -3.4
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 6