3-(2-methylphenoxy)-N-(1H-1,2,4-triazol-3-yl)azetidine-1-carboxamide

• ChemBase编号: 820877
• 分子式: C13H15N5O2
• 平均质量: 273.2905
• 单一同位素质量: 273.12257475
• SMILES: C(=O)(N1CC(C1)Oc1c(C)cccc1)Nc1nc[nH]n1
• Canonical SMILES: O=C(N1CC(C1)Oc1ccccc1C)Nc1n[nH]cn1
• InChI: InChI=1S/C13H15N5O2/c1-9-4-2-3-5-11(9)20-10-6-18(7-10)13(19)16-12-14-8-15-17-12/h2-5,8,10H,6-7H2,1H3,(H2,14,15,16,17,19)
• InChIKey: NISUNOUSJICMKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methylphenoxy)-N-(1H-1,2,4-triazol-3-yl)azetidine-1-carboxamide
• IUPAC传统名: 3-(2-methylphenoxy)-N-(1H-1,2,4-triazol-3-yl)azetidine-1-carboxamide
• 别名: 3-(2-methylphenoxy)-N-1H-1,2,4-triazol-3-ylazetidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 8.834113
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6667291
• LogD (pH = 7.4): 1.651555
• Log P: 1.6669263
• 摩尔折射率: 75.4932 cm^3
• 极化性: 27.317425 Å^3
• 极化表面积: 83.14 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: 4
• 质子供体: 2
• Log P: 2.22
• LOG S: -3.09
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 3