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

• ChemBase编号: 727677
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(c2c(n(n1)C)CCC(C2)NC1CC1)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CC(CC2)NC1CC1)C)Cc1ccccc1
• InChI: InChI=1S/C20H26N4O/c1-23(13-14-6-4-3-5-7-14)20(25)19-17-12-16(21-15-8-9-15)10-11-18(17)24(2)22-19/h3-7,15-16,21H,8-13H2,1-2H3
• InChIKey: BMMHBPBXQLHXRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-5-(cyclopropylamino)-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-benzyl-5-(cyclopropylamino)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-benzyl-5-(cyclopropylamino)-N,1-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): -0.7275421
• LogD (pH = 7.4): 0.43932855
• Log P: 2.4303143
• 摩尔折射率: 110.9003 cm^3
• 极化性: 37.815792 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: 1.19
• LOG S: -3.99
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5