N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-2-(1H-1,2,4-triazol-1-yl)benzamide

• ChemBase编号: 659245
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: C(=O)(c1c(n2ncnc2)cccc1)NC(C1CC1)c1nccc(c1)C
• Canonical SMILES: Cc1ccnc(c1)C(C1CC1)NC(=O)c1ccccc1n1cncn1
• InChI: InChI=1S/C19H19N5O/c1-13-8-9-21-16(10-13)18(14-6-7-14)23-19(25)15-4-2-3-5-17(15)24-12-20-11-22-24/h2-5,8-12,14,18H,6-7H2,1H3,(H,23,25)
• InChIKey: MWEXFRLZSSKQJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.964398
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4651296
• LogD (pH = 7.4): 2.5400379
• Log P: 2.5410886
• 摩尔折射率: 96.2309 cm^3
• 极化性: 36.45081 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: 1.74
• LOG S: -1.82
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5