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

• ChemBase编号: 555414
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: C(=O)(N1C(CC1)c1cc(OC)ccc1)Nc1nc(n[nH]1)CCc1ccccc1
• Canonical SMILES: COc1cccc(c1)C1CCN1C(=O)Nc1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C21H23N5O2/c1-28-17-9-5-8-16(14-17)18-12-13-26(18)21(27)23-20-22-19(24-25-20)11-10-15-6-3-2-4-7-15/h2-9,14,18H,10-13H2,1H3,(H2,22,23,24,25,27)
• InChIKey: PEIZITKTWFUXMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxyphenyl)-N-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]azetidine-1-carboxamide
• IUPAC传统名: 2-(3-methoxyphenyl)-N-[5-(2-phenylethyl)-2H-1,2,4-triazol-3-yl]azetidine-1-carboxamide
• 别名: 2-(3-methoxyphenyl)-N-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]azetidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 7.77008
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.0822735
• LogD (pH = 7.4): 3.9354784
• Log P: 4.0845356
• 摩尔折射率: 109.3156 cm^3
• 极化性: 40.46265 Å^3
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.12
• LOG S: -4.61
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 6