1-benzyl-5-(cyclopentylamino)-N,N-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 373790
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCC(C2)NC1CCCC1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CC(CC2)NC1CCCC1)Cc1ccccc1)C
• InChI: InChI=1S/C22H30N4O/c1-25(2)22(27)21-19-14-18(23-17-10-6-7-11-17)12-13-20(19)26(24-21)15-16-8-4-3-5-9-16/h3-5,8-9,17-18,23H,6-7,10-15H2,1-2H3
• InChIKey: OJIIVWNULGQJFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.10012973
• LogD (pH = 7.4): 0.79776716
• Log P: 3.3194516
• 摩尔折射率: 120.1023 cm^3
• 极化性: 41.501896 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.69
• LOG S: -4.65
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5