N-(1-carbamoylcycloheptyl)-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 519627
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NC1(C(=O)N)CCCCCC1
• Canonical SMILES: CC(c1cc(n(n1)C)C(=O)NC1(CCCCCC1)C(=O)N)C
• InChI: InChI=1S/C16H26N4O2/c1-11(2)12-10-13(20(3)19-12)14(21)18-16(15(17)22)8-6-4-5-7-9-16/h10-11H,4-9H2,1-3H3,(H2,17,22)(H,18,21)
• InChIKey: ITGPEJBHXSVFFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-carbamoylcycloheptyl)-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(1-carbamoylcycloheptyl)-5-isopropyl-2-methylpyrazole-3-carboxamide
• 别名: N-[1-(aminocarbonyl)cycloheptyl]-3-isopropyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.56257
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9132676
• LogD (pH = 7.4): 1.9133418
• Log P: 1.9133427
• 摩尔折射率: 96.1687 cm^3
• 极化性: 32.418488 Å^3
• 极化表面积: 90.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.74
• LOG S: -2.07
• 极化表面积: 90.01 Å^2
• 可自由旋转的化学键: 4