2-chloro-N-[1-(3-methylpyridin-2-yl)propyl]-4-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase编号: 658243
• 分子式: C18H18ClN5O
• 平均质量: 355.82142
• 单一同位素质量: 355.1199879
• SMILES: c1(C(=O)NC(c2ncccc2C)CC)c(cc(n2cnnc2)cc1)Cl
• Canonical SMILES: CCC(c1ncccc1C)NC(=O)c1ccc(cc1Cl)n1cnnc1
• InChI: InChI=1S/C18H18ClN5O/c1-3-16(17-12(2)5-4-8-20-17)23-18(25)14-7-6-13(9-15(14)19)24-10-21-22-11-24/h4-11,16H,3H2,1-2H3,(H,23,25)
• InChIKey: IOTJQFKGAOVWAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-[1-(3-methylpyridin-2-yl)propyl]-4-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC传统名: 2-chloro-N-[1-(3-methylpyridin-2-yl)propyl]-4-(1,2,4-triazol-4-yl)benzamide
• 别名: 2-chloro-N-[1-(3-methylpyridin-2-yl)propyl]-4-(4H-1,2,4-triazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.035521
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5999796
• LogD (pH = 7.4): 2.646669
• Log P: 2.6473002
• 摩尔折射率: 108.9951 cm^3
• 极化性: 37.238937 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: 2.07
• LOG S: -2.26
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5