N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-3-(4H-1,2,4-triazol-4-yl)propanamide

• ChemBase编号: 486475
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c1(c(CNC(=O)CCn2cnnc2)cccn1)Oc1c(C)cccc1
• Canonical SMILES: O=C(CCn1cnnc1)NCc1cccnc1Oc1ccccc1C
• InChI: InChI=1S/C18H19N5O2/c1-14-5-2-3-7-16(14)25-18-15(6-4-9-19-18)11-20-17(24)8-10-23-12-21-22-13-23/h2-7,9,12-13H,8,10-11H2,1H3,(H,20,24)
• InChIKey: ZELKDCKVCYLFLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-3-(4H-1,2,4-triazol-4-yl)propanamide
• IUPAC传统名: N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-3-(1,2,4-triazol-4-yl)propanamide
• 别名: N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-3-(4H-1,2,4-triazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.830507
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3643557
• LogD (pH = 7.4): 1.3646922
• Log P: 1.3646965
• 摩尔折射率: 95.6798 cm^3
• 极化性: 35.63367 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.6
• LOG S: -2.17
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 7