1-(2-methoxyphenyl)-N-[1-(methylcarbamoyl)cyclohexyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 579064
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: n1(ncc(c1)C(=O)NC1(C(=O)NC)CCCCC1)c1c(OC)cccc1
• Canonical SMILES: CNC(=O)C1(CCCCC1)NC(=O)c1cnn(c1)c1ccccc1OC
• InChI: InChI=1S/C19H24N4O3/c1-20-18(25)19(10-6-3-7-11-19)22-17(24)14-12-21-23(13-14)15-8-4-5-9-16(15)26-2/h4-5,8-9,12-13H,3,6-7,10-11H2,1-2H3,(H,20,25)(H,22,24)
• InChIKey: FRQZEUACCVJSGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-N-[1-(methylcarbamoyl)cyclohexyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-(2-methoxyphenyl)-N-[1-(methylcarbamoyl)cyclohexyl]pyrazole-4-carboxamide
• 别名: 1-(2-methoxyphenyl)-N-{1-[(methylamino)carbonyl]cyclohexyl}-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.450738
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8978387
• LogD (pH = 7.4): 1.8978435
• Log P: 1.8978438
• 摩尔折射率: 98.7155 cm^3
• 极化性: 37.985947 Å^3
• 极化表面积: 85.25 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: 4
• 质子供体: 2
• Log P: 1.94
• LOG S: -3.46
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 5