N-(1-carbamoylcycloheptyl)-1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 794081
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)NC1(C(=O)N)CCCCCC1
• Canonical SMILES: CCn1nc(cc1C(=O)NC1(CCCCCC1)C(=O)N)CC(C)C
• InChI: InChI=1S/C18H30N4O2/c1-4-22-15(12-14(21-22)11-13(2)3)16(23)20-18(17(19)24)9-7-5-6-8-10-18/h12-13H,4-11H2,1-3H3,(H2,19,24)(H,20,23)
• InChIKey: UXVSPEPIWRVNJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-carbamoylcycloheptyl)-1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(1-carbamoylcycloheptyl)-2-ethyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: N-[1-(aminocarbonyl)cycloheptyl]-1-ethyl-3-isobutyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.542209
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4586718
• LogD (pH = 7.4): 2.4587512
• Log P: 2.4587522
• 摩尔折射率: 105.4924 cm^3
• 极化性: 36.090954 Å^3
• 极化表面积: 90.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.8
• LOG S: -3.18
• 极化表面积: 90.01 Å^2
• 可自由旋转的化学键: 6