5-[bis(prop-2-en-1-yl)amino]-1-(cyclohexylmethyl)-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 638560
• 分子式: C22H34N4O
• 平均质量: 370.53156
• 单一同位素质量: 370.27326173
• SMILES: c12c(nn(c1CCC(C2)N(CC=C)CC=C)CC1CCCCC1)C(=O)NC
• Canonical SMILES: C=CCN(C1CCc2c(C1)c(nn2CC1CCCCC1)C(=O)NC)CC=C
• InChI: InChI=1S/C22H34N4O/c1-4-13-25(14-5-2)18-11-12-20-19(15-18)21(22(27)23-3)24-26(20)16-17-9-7-6-8-10-17/h4-5,17-18H,1-2,6-16H2,3H3,(H,23,27)
• InChIKey: KAFVMQIYVWKQGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[bis(prop-2-en-1-yl)amino]-1-(cyclohexylmethyl)-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-[bis(prop-2-en-1-yl)amino]-1-(cyclohexylmethyl)-N-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-5-(diallylamino)-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.186254
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3352976
• LogD (pH = 7.4): 3.1094291
• Log P: 3.9764314
• 摩尔折射率: 123.5449 cm^3
• 极化性: 42.476837 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 4.28
• LOG S: -3.96
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8