1-(cyclohexylmethyl)-5-[(2-hydroxyethyl)(methyl)amino]-N,N-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 708002
• 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)N(CCO)C)C(=O)N(C)C
• Canonical SMILES: OCCN(C1CCc2c(C1)c(nn2CC1CCCCC1)C(=O)N(C)C)C
• InChI: InChI=1S/C20H34N4O2/c1-22(2)20(26)19-17-13-16(23(3)11-12-25)9-10-18(17)24(21-19)14-15-7-5-4-6-8-15/h15-16,25H,4-14H2,1-3H3
• InChIKey: ZWNGSUVQSXRJLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.593254
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9419994
• LogD (pH = 7.4): 0.77734226
• Log P: 2.0475059
• 摩尔折射率: 116.4085 cm^3
• 极化性: 39.899017 Å^3
• 极化表面积: 61.6 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: 5
• 质子供体: 1
• Log P: 1.42
• LOG S: -3.42
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6