N-(1-carbamoylcycloheptyl)-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 728687
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: c1(C(=O)NC2(C(=O)N)CCCCCC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NC1(CCCCCC1)C(=O)N
• InChI: InChI=1S/C16H26N4O2/c1-3-10-20-12(2)13(11-18-20)14(21)19-16(15(17)22)8-6-4-5-7-9-16/h11H,3-10H2,1-2H3,(H2,17,22)(H,19,21)
• InChIKey: UEKCBCTZPZOQNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-carbamoylcycloheptyl)-5-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-(1-carbamoylcycloheptyl)-5-methyl-1-propylpyrazole-4-carboxamide
• 别名: N-[1-(aminocarbonyl)cycloheptyl]-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.918003
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6972966
• LogD (pH = 7.4): 1.6973403
• Log P: 1.697341
• 摩尔折射率: 96.9206 cm^3
• 极化性: 32.419163 Å^3
• 极化表面积: 90.01 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: 3
• 质子供体: 2
• Log P: 1.54
• LOG S: -2.75
• 极化表面积: 90.01 Å^2
• 可自由旋转的化学键: 5