N-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-2-(2-methoxyphenyl)pyrrolidine-1-carboxamide

• ChemBase编号: 527442
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n1c(NC(=O)N2C(c3c(OC)cccc3)CCC2)[nH]nc1C1CCCCC1
• Canonical SMILES: COc1ccccc1C1CCCN1C(=O)Nc1[nH]nc(n1)C1CCCCC1
• InChI: InChI=1S/C20H27N5O2/c1-27-17-12-6-5-10-15(17)16-11-7-13-25(16)20(26)22-19-21-18(23-24-19)14-8-3-2-4-9-14/h5-6,10,12,14,16H,2-4,7-9,11,13H2,1H3,(H2,21,22,23,24,26)
• InChIKey: SNRFSNMGULLIMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-2-(2-methoxyphenyl)pyrrolidine-1-carboxamide
• IUPAC传统名: N-(5-cyclohexyl-2H-1,2,4-triazol-3-yl)-2-(2-methoxyphenyl)pyrrolidine-1-carboxamide
• 别名: N-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-2-(2-methoxyphenyl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 7.667324
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.3067746
• LogD (pH = 7.4): 4.1286044
• Log P: 4.309637
• 摩尔折射率: 105.8395 cm^3
• 极化性: 39.433243 Å^3
• 极化表面积: 83.14 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: 2
• Log P: 3.85
• LOG S: -5.18
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 4