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

• ChemBase编号: 478647
• 分子式: C23H36N4O
• 平均质量: 384.55814
• 单一同位素质量: 384.28891179
• SMILES: c1(c2c(n(n1)CC1CCCCC1)CCC(C2)N(CC=C)CC=C)C(=O)N(C)C
• Canonical SMILES: C=CCN(C1CCc2c(C1)c(nn2CC1CCCCC1)C(=O)N(C)C)CC=C
• InChI: InChI=1S/C23H36N4O/c1-5-14-26(15-6-2)19-12-13-21-20(16-19)22(23(28)25(3)4)24-27(21)17-18-10-8-7-9-11-18/h5-6,18-19H,1-2,7-17H2,3-4H3
• InChIKey: MZGWKDQGMDLVNJ-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,N-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-[bis(prop-2-en-1-yl)amino]-1-(cyclohexylmethyl)-N,N-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-5-(diallylamino)-N,N-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5596601
• LogD (pH = 7.4): 3.3337932
• Log P: 4.2001076
• 摩尔折射率: 128.4416 cm^3
• 极化性: 44.320133 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 3.38
• LOG S: -3.83
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 8