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

• ChemBase编号: 486244
• 分子式: C20H34N4O
• 平均质量: 346.51016
• 单一同位素质量: 346.27326173
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)NC1CCCCCC1)C(=O)N(C)C
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)NC1CCCCCC1)C(=O)N(C)C
• InChI: InChI=1S/C20H34N4O/c1-4-13-24-18-12-11-16(21-15-9-7-5-6-8-10-15)14-17(18)19(22-24)20(25)23(2)3/h15-16,21H,4-14H2,1-3H3
• InChIKey: ULYVIRDHIIVKDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(cycloheptylamino)-N,N-dimethyl-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-(cycloheptylamino)-N,N-dimethyl-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-(cycloheptylamino)-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): 0.13703278
• LogD (pH = 7.4): 0.7127247
• Log P: 3.363446
• 摩尔折射率: 113.9643 cm^3
• 极化性: 39.272892 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: 2.29
• LOG S: -4.75
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3