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

• ChemBase编号: 550770
• 分子式: C20H34N4O2
• 平均质量: 362.50956
• 单一同位素质量: 362.26817635
• SMILES: c12c(nn(c1CCC(C2)N(CCOC)C)CC1CCCCC1)C(=O)NC
• Canonical SMILES: COCCN(C1CCc2c(C1)c(nn2CC1CCCCC1)C(=O)NC)C
• InChI: InChI=1S/C20H34N4O2/c1-21-20(25)19-17-13-16(23(2)11-12-26-3)9-10-18(17)24(22-19)14-15-7-5-4-6-8-15/h15-16H,4-14H2,1-3H3,(H,21,25)
• InChIKey: KENCXAYGTYYCLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.186278
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4736835
• LogD (pH = 7.4): 1.2614527
• Log P: 2.4669561
• 摩尔折射率: 116.263 cm^3
• 极化性: 39.970917 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 2.94
• LOG S: -3.71
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6