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

• ChemBase编号: 633436
• 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(n[nH]1)c1ccccc1)C)c2
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)nn[nH]2)Cc1[nH]nc(c1)c1ccccc1
• InChI: InChI=1S/C18H16N6O/c1-24(18(25)13-7-8-15-17(9-13)22-23-21-15)11-14-10-16(20-19-14)12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,19,20)(H,21,22,23)
• InChIKey: ZSZHIDRPCVGIII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.2060795
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5800452
• LogD (pH = 7.4): 2.5195978
• Log P: 2.5810084
• 摩尔折射率: 95.8716 cm^3
• 极化性: 37.650043 Å^3
• 极化表面积: 90.56 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: 2
• Log P: 1.78
• LOG S: -3.14
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 4