N,N-dimethyl-1-(2-methylpropyl)-5-{[2-(4-phenylpiperidin-1-yl)ethyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 392196
• 分子式: C27H41N5O
• 平均质量: 451.64734
• 单一同位素质量: 451.33111096
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)NCCN1CCC(CC1)c1ccccc1)C(=O)N(C)C
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)NCCN1CCC(CC1)c1ccccc1)C(=O)N(C)C)C
• InChI: InChI=1S/C27H41N5O/c1-20(2)19-32-25-11-10-23(18-24(25)26(29-32)27(33)30(3)4)28-14-17-31-15-12-22(13-16-31)21-8-6-5-7-9-21/h5-9,20,22-23,28H,10-19H2,1-4H3
• InChIKey: VKPVWHCYYDREJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-1-(2-methylpropyl)-5-{[2-(4-phenylpiperidin-1-yl)ethyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N,N-dimethyl-1-(2-methylpropyl)-5-{[2-(4-phenylpiperidin-1-yl)ethyl]amino}-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-isobutyl-N,N-dimethyl-5-{[2-(4-phenyl-1-piperidinyl)ethyl]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): -0.42051244
• LogD (pH = 7.4): 1.7320745
• Log P: 3.7744133
• 摩尔折射率: 147.6254 cm^3
• 极化性: 52.16813 Å^3
• 极化表面积: 53.4 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: 1
• Log P: 3.21
• LOG S: -5.29
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7