N-benzyl-N,1-dimethyl-5-({[1-(piperidin-1-yl)cyclopentyl]methyl}amino)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 675679
• 分子式: C28H41N5O
• 平均质量: 463.65804
• 单一同位素质量: 463.33111096
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCC1(N2CCCCC2)CCCC1)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CC(NCC1(CCCC1)N1CCCCC1)CC2)C)Cc1ccccc1
• InChI: InChI=1S/C28H41N5O/c1-31(20-22-11-5-3-6-12-22)27(34)26-24-19-23(13-14-25(24)32(2)30-26)29-21-28(15-7-8-16-28)33-17-9-4-10-18-33/h3,5-6,11-12,23,29H,4,7-10,13-21H2,1-2H3
• InChIKey: WKGIDAYBRJOWGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N,1-dimethyl-5-({[1-(piperidin-1-yl)cyclopentyl]methyl}amino)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-benzyl-N,1-dimethyl-5-({[1-(piperidin-1-yl)cyclopentyl]methyl}amino)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-benzyl-N,1-dimethyl-5-({[1-(1-piperidinyl)cyclopentyl]methyl}amino)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0689292
• LogD (pH = 7.4): 1.2901095
• Log P: 4.112231
• 摩尔折射率: 150.153 cm^3
• 极化性: 53.355106 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.91
• LOG S: -5.22
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7