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

• ChemBase编号: 487764
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)NC1CCCCC1)C(=O)N(C)C
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)NC1CCCCC1)C(=O)N(C)C
• InChI: InChI=1S/C19H32N4O/c1-4-12-23-17-11-10-15(20-14-8-6-5-7-9-14)13-16(17)18(21-23)19(24)22(2)3/h14-15,20H,4-13H2,1-3H3
• InChIKey: BSTFBYBNHMBACX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(cyclohexylamino)-N,N-dimethyl-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-(cyclohexylamino)-N,N-dimethyl-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-(cyclohexylamino)-N,N-dimethyl-1-propyl-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): -0.30424798
• LogD (pH = 7.4): 0.33252952
• Log P: 2.9188774
• 摩尔折射率: 109.3633 cm^3
• 极化性: 37.431435 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: 1.73
• LOG S: -4.45
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3