N-(1-carbamoylcycloheptyl)-5-(3-fluorophenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 348931
• 分子式: C19H23FN4O3
• 平均质量: 374.4093232
• 单一同位素质量: 374.17541884
• SMILES: c1(n[nH]c(c1)COc1cc(F)ccc1)C(=O)NC1(C(=O)N)CCCCCC1
• Canonical SMILES: Fc1cccc(c1)OCc1[nH]nc(c1)C(=O)NC1(CCCCCC1)C(=O)N
• InChI: InChI=1S/C19H23FN4O3/c20-13-6-5-7-15(10-13)27-12-14-11-16(24-23-14)17(25)22-19(18(21)26)8-3-1-2-4-9-19/h5-7,10-11H,1-4,8-9,12H2,(H2,21,26)(H,22,25)(H,23,24)
• InChIKey: TWKRGPDNSBKDRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-carbamoylcycloheptyl)-5-(3-fluorophenoxymethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-(1-carbamoylcycloheptyl)-5-(3-fluorophenoxymethyl)-1H-pyrazole-3-carboxamide
• 别名: N-[1-(aminocarbonyl)cycloheptyl]-5-[(3-fluorophenoxy)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.096359
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.5100198
• LogD (pH = 7.4): 2.5016906
• Log P: 2.5101285
• 摩尔折射率: 98.08 cm^3
• 极化性: 37.04422 Å^3
• 极化表面积: 110.1 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: 4
• 质子供体: 3
• Log P: 0.89
• LOG S: -2.69
• 极化表面积: 110.1 Å^2
• 可自由旋转的化学键: 6