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

• ChemBase编号: 408792
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(c2c(n(n1)CCc1ccccc1)CCC(C2)NCCNC(=O)C)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(NCCNC(=O)C)CC2)CCc1ccccc1
• InChI: InChI=1S/C21H29N5O2/c1-15(27)23-11-12-24-17-8-9-19-18(14-17)20(21(28)22-2)25-26(19)13-10-16-6-4-3-5-7-16/h3-7,17,24H,8-14H2,1-2H3,(H,22,28)(H,23,27)
• InChIKey: IUUKKJJINYNGHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.155745
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.9768519
• LogD (pH = 7.4): -0.49097008
• Log P: 1.0515976
• 摩尔折射率: 120.941 cm^3
• 极化性: 41.52641 Å^3
• 极化表面积: 88.05 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: 5
• 质子供体: 3
• Log P: 1.14
• LOG S: -3.71
• 极化表面积: 88.05 Å^2
• 可自由旋转的化学键: 8