N-[(2-chloropyridin-3-yl)methyl]-N-methyl-4-(1H-1,2,4-triazol-3-yl)benzamide

• ChemBase编号: 558454
• 分子式: C16H14ClN5O
• 平均质量: 327.76826
• 单一同位素质量: 327.08868777
• SMILES: n1c(n[nH]c1)c1ccc(C(=O)N(Cc2c(nccc2)Cl)C)cc1
• Canonical SMILES: O=C(N(Cc1cccnc1Cl)C)c1ccc(cc1)c1nc[nH]n1
• InChI: InChI=1S/C16H14ClN5O/c1-22(9-13-3-2-8-18-14(13)17)16(23)12-6-4-11(5-7-12)15-19-10-20-21-15/h2-8,10H,9H2,1H3,(H,19,20,21)
• InChIKey: SOZPBQJQQCXXQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.440502
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5614512
• LogD (pH = 7.4): 2.557688
• Log P: 2.5615537
• 摩尔折射率: 101.5242 cm^3
• 极化性: 33.680172 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.71
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4