N-(isoquinolin-5-ylmethyl)-N-methyl-4-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase编号: 488747
• 分子式: C20H17N5O
• 平均质量: 343.38188
• 单一同位素质量: 343.14331019
• SMILES: n1(cnnc1)c1ccc(C(=O)N(Cc2c3c(cncc3)ccc2)C)cc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)n1cnnc1)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C20H17N5O/c1-24(12-17-4-2-3-16-11-21-10-9-19(16)17)20(26)15-5-7-18(8-6-15)25-13-22-23-14-25/h2-11,13-14H,12H2,1H3
• InChIKey: KFUPRUWKTJHDLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(isoquinolin-5-ylmethyl)-N-methyl-4-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC传统名: N-(isoquinolin-5-ylmethyl)-N-methyl-4-(1,2,4-triazol-4-yl)benzamide
• 别名: N-(isoquinolin-5-ylmethyl)-N-methyl-4-(4H-1,2,4-triazol-4-yl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.460534
• LogD (pH = 7.4): 1.5686079
• Log P: 1.5702286
• 摩尔折射率: 112.0003 cm^3
• 极化性: 39.27217 Å^3
• 极化表面积: 63.91 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: 0
• Log P: 1.06
• LOG S: -2.61
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4