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

• ChemBase编号: 615107
• 分子式: C22H32N4O3
• 平均质量: 400.51448
• 单一同位素质量: 400.2474409
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCC1(O)CCCCC1)C(=O)N(Cc1occc1)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CC(NCC1(O)CCCCC1)CC2)C)Cc1ccco1
• InChI: InChI=1S/C22H32N4O3/c1-25(14-17-7-6-12-29-17)21(27)20-18-13-16(8-9-19(18)26(2)24-20)23-15-22(28)10-4-3-5-11-22/h6-7,12,16,23,28H,3-5,8-11,13-15H2,1-2H3
• InChIKey: TUVLHSNHZHDANN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.421447
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1211344
• LogD (pH = 7.4): -0.06008649
• Log P: 2.0579336
• 摩尔折射率: 123.2761 cm^3
• 极化性: 42.68741 Å^3
• 极化表面积: 83.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.56
• LOG S: -4.3
• 极化表面积: 83.53 Å^2
• 可自由旋转的化学键: 6