5-(cyclopentylamino)-N-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 596875
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: c1(c2c(n(n1)CCc1ccccc1)CCC(C2)NC1CCCC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(CC2)NC1CCCC1)CCc1ccccc1
• InChI: InChI=1S/C22H30N4O/c1-23-22(27)21-19-15-18(24-17-9-5-6-10-17)11-12-20(19)26(25-21)14-13-16-7-3-2-4-8-16/h2-4,7-8,17-18,24H,5-6,9-15H2,1H3,(H,23,27)
• InChIKey: DXLHATVDKMVXIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(cyclopentylamino)-N-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-(cyclopentylamino)-N-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-(cyclopentylamino)-N-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.186397
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.16496548
• LogD (pH = 7.4): 0.8603795
• Log P: 3.3844366
• 摩尔折射率: 119.9606 cm^3
• 极化性: 41.425453 Å^3
• 极化表面积: 58.95 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: 4
• 质子供体: 2
• Log P: 3.12
• LOG S: -5.12
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 6