N-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-1H-1,2,3-benzotriazole-5-carboxamide

• ChemBase编号: 568379
• 分子式: C18H16N6O
• 平均质量: 332.35924
• 单一同位素质量: 332.13855916
• SMILES: n1nc2c([nH]1)ccc(C(=O)N(Cc1cc(n3nccc3)ccc1)C)c2
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)nn[nH]2)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C18H16N6O/c1-23(18(25)14-6-7-16-17(11-14)21-22-20-16)12-13-4-2-5-15(10-13)24-9-3-8-19-24/h2-11H,12H2,1H3,(H,20,21,22)
• InChIKey: ZUJMIWZWMCHOSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-1H-1,2,3-benzotriazole-5-carboxamide
• IUPAC传统名: N-methyl-N-{[3-(pyrazol-1-yl)phenyl]methyl}-1H-1,2,3-benzotriazole-5-carboxamide
• 别名: N-methyl-N-[3-(1H-pyrazol-1-yl)benzyl]-1H-1,2,3-benzotriazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.206661
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4086764
• LogD (pH = 7.4): 2.3482327
• Log P: 2.4095662
• 摩尔折射率: 95.9042 cm^3
• 极化性: 36.959175 Å^3
• 极化表面积: 79.7 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: 1.67
• LOG S: -3.05
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4