1-[1-(2-methoxyphenyl)-3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]cyclopropane-1-carboxamide

• ChemBase编号: 670784
• 分子式: C18H17N5O2
• 平均质量: 335.35988
• 单一同位素质量: 335.13822481
• SMILES: c1(C2(CC2)C(=O)N)n(nc(n1)c1cnccc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1nc(nc1C1(CC1)C(=O)N)c1cccnc1
• InChI: InChI=1S/C18H17N5O2/c1-25-14-7-3-2-6-13(14)23-17(18(8-9-18)16(19)24)21-15(22-23)12-5-4-10-20-11-12/h2-7,10-11H,8-9H2,1H3,(H2,19,24)
• InChIKey: GPVVCQXATGELRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.644258
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1482115
• LogD (pH = 7.4): 2.1548257
• Log P: 2.1549108
• 摩尔折射率: 103.1915 cm^3
• 极化性: 36.267742 Å^3
• 极化表面积: 95.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.4
• LOG S: -2.84
• 极化表面积: 95.92 Å^2
• 可自由旋转的化学键: 5