1-(cyclohexylmethyl)-5-[(3-hydroxypropyl)amino]-N,N-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 605938
• 分子式: C20H34N4O2
• 平均质量: 362.50956
• 单一同位素质量: 362.26817635
• SMILES: c1(c2c(n(n1)CC1CCCCC1)CCC(C2)NCCCO)C(=O)N(C)C
• Canonical SMILES: OCCCNC1CCc2c(C1)c(nn2CC1CCCCC1)C(=O)N(C)C
• InChI: InChI=1S/C20H34N4O2/c1-23(2)20(26)19-17-13-16(21-11-6-12-25)9-10-18(17)24(22-19)14-15-7-4-3-5-8-15/h15-16,21,25H,3-14H2,1-2H3
• InChIKey: WEKMDUGYNSGYEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-5-[(3-hydroxypropyl)amino]-N,N-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-5-[(3-hydroxypropyl)amino]-N,N-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-5-[(3-hydroxypropyl)amino]-N,N-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.933824
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4320966
• LogD (pH = 7.4): -0.25949383
• Log P: 1.7244176
• 摩尔折射率: 115.9792 cm^3
• 极化性: 39.899025 Å^3
• 极化表面积: 70.39 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: 2
• Log P: 1.12
• LOG S: -3.89
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 7