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

• ChemBase编号: 479207
• 分子式: C27H41N5O2
• 平均质量: 467.64674
• 单一同位素质量: 467.32602558
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCC1(N2CCCCC2)CCCCC1)C(=O)N(Cc1occc1)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CC(NCC1(CCCCC1)N1CCCCC1)CC2)C)Cc1ccco1
• InChI: InChI=1S/C27H41N5O2/c1-30(19-22-10-9-17-34-22)26(33)25-23-18-21(11-12-24(23)31(2)29-25)28-20-27(13-5-3-6-14-27)32-15-7-4-8-16-32/h9-10,17,21,28H,3-8,11-16,18-20H2,1-2H3
• InChIKey: ZNJHUFSHWJVBMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N,1-dimethyl-5-({[1-(piperidin-1-yl)cyclohexyl]methyl}amino)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-N,1-dimethyl-5-({[1-(piperidin-1-yl)cyclohexyl]methyl}amino)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-(2-furylmethyl)-N,1-dimethyl-5-({[1-(1-piperidinyl)cyclohexyl]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): -1.6990693
• LogD (pH = 7.4): 0.64845276
• Log P: 3.617046
• 摩尔折射率: 147.1449 cm^3
• 极化性: 52.05365 Å^3
• 极化表面积: 66.54 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: 6
• 质子供体: 1
• Log P: 3.64
• LOG S: -4.73
• 极化表面积: 66.54 Å^2
• 可自由旋转的化学键: 7