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

• ChemBase编号: 615755
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)NC1CCCC1)C(=O)N(C)C
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)NC1CCCC1)C(=O)N(C)C)C
• InChI: InChI=1S/C19H32N4O/c1-13(2)12-23-17-10-9-15(20-14-7-5-6-8-14)11-16(17)18(21-23)19(24)22(3)4/h13-15,20H,5-12H2,1-4H3
• InChIKey: DBYGUTHASKOXLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(cyclopentylamino)-N,N-dimethyl-1-(2-methylpropyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-(cyclopentylamino)-N,N-dimethyl-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-(cyclopentylamino)-1-isobutyl-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): -0.38016608
• LogD (pH = 7.4): 0.3155983
• Log P: 2.8392816
• 摩尔折射率: 109.2339 cm^3
• 极化性: 37.431423 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: 1.57
• LOG S: -4.04
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4