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

• ChemBase编号: 723987
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: n1c(NC(=O)N2C(CC2)c2ccccc2)[nH]nc1C1CCCCC1
• Canonical SMILES: O=C(N1CCC1c1ccccc1)Nc1[nH]nc(n1)C1CCCCC1
• InChI: InChI=1S/C18H23N5O/c24-18(23-12-11-15(23)13-7-3-1-4-8-13)20-17-19-16(21-22-17)14-9-5-2-6-10-14/h1,3-4,7-8,14-15H,2,5-6,9-12H2,(H2,19,20,21,22,24)
• InChIKey: VGSFVLPPUNWHLB-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-phenylazetidine-1-carboxamide
• IUPAC传统名: N-(5-cyclohexyl-2H-1,2,4-triazol-3-yl)-2-phenylazetidine-1-carboxamide
• 别名: N-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-2-phenylazetidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 7.667322
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.027315
• LogD (pH = 7.4): 3.8491442
• Log P: 4.0301776
• 摩尔折射率: 94.7317 cm^3
• 极化性: 35.066086 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.37
• LOG S: -4.45
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 3