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

• ChemBase编号: 686103
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: c1(c2c(n(n1)CC1CCCCC1)CCC(C2)NCCNC(=O)C)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(NCCNC(=O)C)CC2)CC1CCCCC1
• InChI: InChI=1S/C20H33N5O2/c1-14(26)22-10-11-23-16-8-9-18-17(12-16)19(20(27)21-2)24-25(18)13-15-6-4-3-5-7-15/h15-16,23H,3-13H2,1-2H3,(H,21,27)(H,22,26)
• InChIKey: CYNDFJDDRVDEMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.155824
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.8757133
• LogD (pH = 7.4): -0.3898467
• Log P: 1.1527466
• 摩尔折射率: 117.3184 cm^3
• 极化性: 40.498653 Å^3
• 极化表面积: 88.05 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: 3
• Log P: 1.69
• LOG S: -3.61
• 极化表面积: 88.05 Å^2
• 可自由旋转的化学键: 7