N-(1-carbamoylcycloheptyl)-3-(pyridin-4-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 598014
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c1(cc(n[nH]1)c1ccncc1)C(=O)NC1(C(=O)N)CCCCCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccncc1)NC1(CCCCCC1)C(=O)N
• InChI: InChI=1S/C17H21N5O2/c18-16(24)17(7-3-1-2-4-8-17)20-15(23)14-11-13(21-22-14)12-5-9-19-10-6-12/h5-6,9-11H,1-4,7-8H2,(H2,18,24)(H,20,23)(H,21,22)
• InChIKey: ROJTVDRBACDPRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-carbamoylcycloheptyl)-3-(pyridin-4-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(1-carbamoylcycloheptyl)-5-(pyridin-4-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[1-(aminocarbonyl)cycloheptyl]-3-pyridin-4-yl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.323603
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.2212074
• LogD (pH = 7.4): 1.225043
• Log P: 1.2301776
• 摩尔折射率: 89.7671 cm^3
• 极化性: 35.242687 Å^3
• 极化表面积: 113.76 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: 4
• 质子供体: 3
• Log P: -0.26
• LOG S: -2.67
• 极化表面积: 113.76 Å^2
• 可自由旋转的化学键: 4