4-methyl-3-(2-oxoimidazolidin-1-yl)-N-{[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}benzamide

• ChemBase编号: 643919
• 分子式: C19H19N7O2
• 平均质量: 377.39986
• 单一同位素质量: 377.16002288
• SMILES: n1c(n[nH]c1CNC(=O)c1cc(N2C(=O)NCC2)c(cc1)C)c1ccncc1
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)NCc1[nH]nc(n1)c1ccncc1
• InChI: InChI=1S/C19H19N7O2/c1-12-2-3-14(10-15(12)26-9-8-21-19(26)28)18(27)22-11-16-23-17(25-24-16)13-4-6-20-7-5-13/h2-7,10H,8-9,11H2,1H3,(H,21,28)(H,22,27)(H,23,24,25)
• InChIKey: MDIRYNAMWGINQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-3-(2-oxoimidazolidin-1-yl)-N-{[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}benzamide
• IUPAC传统名: 4-methyl-3-(2-oxoimidazolidin-1-yl)-N-{[5-(pyridin-4-yl)-2H-1,2,4-triazol-3-yl]methyl}benzamide
• 别名: 4-methyl-3-(2-oxo-1-imidazolidinyl)-N-{[3-(4-pyridinyl)-1H-1,2,4-triazol-5-yl]methyl}benzamide

理论计算性质

JChem

• 摩尔折射率: 114.7129 cm^3
• 极化性: 38.816402 Å^3
• 极化表面积: 115.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 7.763533
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.1233343
• LogD (pH = 7.4): 0.9757962
• Log P: 1.1267971

Provided by Chembridge

• 极化表面积: 115.9 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 3
• Log P: 0.06
• LOG S: -3.31