N-(2-{4-[3-cyclopropyl-1-(2-hydroxyethyl)-1H-1,2,4-triazol-5-yl]phenoxy}ethyl)acetamide

• ChemBase编号: 461358
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: n1c(nn(c1c1ccc(cc1)OCCNC(=O)C)CCO)C1CC1
• Canonical SMILES: OCCn1nc(nc1c1ccc(cc1)OCCNC(=O)C)C1CC1
• InChI: InChI=1S/C17H22N4O3/c1-12(23)18-8-11-24-15-6-4-14(5-7-15)17-19-16(13-2-3-13)20-21(17)9-10-22/h4-7,13,22H,2-3,8-11H2,1H3,(H,18,23)
• InChIKey: DYNXPACZDIDHLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4-[3-cyclopropyl-1-(2-hydroxyethyl)-1H-1,2,4-triazol-5-yl]phenoxy}ethyl)acetamide
• IUPAC传统名: N-(2-{4-[5-cyclopropyl-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]phenoxy}ethyl)acetamide
• 别名: N-(2-{4-[3-cyclopropyl-1-(2-hydroxyethyl)-1H-1,2,4-triazol-5-yl]phenoxy}ethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.89897
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1419653
• LogD (pH = 7.4): 1.1420237
• Log P: 1.1420244
• 摩尔折射率: 111.4098 cm^3
• 极化性: 34.72431 Å^3
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.08
• LOG S: -2.99
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 8