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

• ChemBase编号: 656202
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1c(NC(=O)N2C(CC2)c2cc(OC)ccc2)[nH]nc1C1CCCCC1
• Canonical SMILES: COc1cccc(c1)C1CCN1C(=O)Nc1[nH]nc(n1)C1CCCCC1
• InChI: InChI=1S/C19H25N5O2/c1-26-15-9-5-8-14(12-15)16-10-11-24(16)19(25)21-18-20-17(22-23-18)13-6-3-2-4-7-13/h5,8-9,12-13,16H,2-4,6-7,10-11H2,1H3,(H2,20,21,22,23,25)
• InChIKey: PZDKIHFJJYTLBD-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-(3-methoxyphenyl)azetidine-1-carboxamide
• IUPAC传统名: N-(5-cyclohexyl-2H-1,2,4-triazol-3-yl)-2-(3-methoxyphenyl)azetidine-1-carboxamide
• 别名: N-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-2-(3-methoxyphenyl)azetidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 7.667322
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.831231
• LogD (pH = 7.4): 3.65306
• Log P: 3.8340936
• 摩尔折射率: 101.1949 cm^3
• 极化性: 37.595734 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: 3.29
• LOG S: -4.6
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 4