N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}-1H-1,2,3-benzotriazole-5-carboxamide

• ChemBase编号: 795364
• 分子式: C19H17N7O
• 平均质量: 359.38458
• 单一同位素质量: 359.1494582
• SMILES: n1nc2c([nH]1)ccc(C(=O)NC(c1c(nc(nc1)c1ccncc1)C)C)c2
• Canonical SMILES: CC(c1cnc(nc1C)c1ccncc1)NC(=O)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C19H17N7O/c1-11-15(10-21-18(22-11)13-5-7-20-8-6-13)12(2)23-19(27)14-3-4-16-17(9-14)25-26-24-16/h3-10,12H,1-2H3,(H,23,27)(H,24,25,26)
• InChIKey: VLQIMOMJLBNAIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}-1H-1,2,3-benzotriazole-5-carboxamide
• IUPAC传统名: N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}-1H-1,2,3-benzotriazole-5-carboxamide
• 别名: N-[1-(4-methyl-2-pyridin-4-ylpyrimidin-5-yl)ethyl]-1H-1,2,3-benzotriazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.213727
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.7972673
• LogD (pH = 7.4): 1.7406061
• Log P: 1.8008095
• 摩尔折射率: 111.5746 cm^3
• 极化性: 39.23104 Å^3
• 极化表面积: 109.34 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: 6
• 质子供体: 2
• Log P: 2.15
• LOG S: -3.66
• 极化表面积: 109.34 Å^2
• 可自由旋转的化学键: 4