3-(3-methoxyphenyl)-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 364670
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(c(n[nH]c1)c1cc(OC)ccc1)C(=O)N[C@@H]1CC[C@@H](n2cnnc2)CC1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)N[C@@H]1CC[C@H](CC1)n1cnnc1
• InChI: InChI=1S/C19H22N6O2/c1-27-16-4-2-3-13(9-16)18-17(10-20-24-18)19(26)23-14-5-7-15(8-6-14)25-11-21-22-12-25/h2-4,9-12,14-15H,5-8H2,1H3,(H,20,24)(H,23,26)/t14-,15-
• InChIKey: AMISGBMMAJOMRT-SHTZXODSSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxyphenyl)-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-(3-methoxyphenyl)-N-[(1r,4r)-4-(1,2,4-triazol-4-yl)cyclohexyl]-1H-pyrazole-4-carboxamide
• 别名: 3-(3-methoxyphenyl)-N-[trans-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.741199
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2759691
• LogD (pH = 7.4): 1.2743158
• Log P: 1.2762798
• 摩尔折射率: 103.496 cm^3
• 极化性: 39.214966 Å^3
• 极化表面积: 97.72 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: 5
• 质子供体: 2
• Log P: 0.96
• LOG S: -2.69
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 5