2-(1H-1,2,3-benzotriazol-1-yl)-N-{1-[(3-chlorophenyl)methyl]-3-methyl-1H-pyrazol-5-yl}acetamide

• ChemBase编号: 509978
• 分子式: C19H17ClN6O
• 平均质量: 380.83088
• 单一同位素质量: 380.11523687
• SMILES: c1(n(nc(c1)C)Cc1cc(Cl)ccc1)NC(=O)Cn1nnc2c1cccc2
• Canonical SMILES: Clc1cccc(c1)Cn1nc(cc1NC(=O)Cn1nnc2c1cccc2)C
• InChI: InChI=1S/C19H17ClN6O/c1-13-9-18(26(23-13)11-14-5-4-6-15(20)10-14)21-19(27)12-25-17-8-3-2-7-16(17)22-24-25/h2-10H,11-12H2,1H3,(H,21,27)
• InChIKey: OJTYLQRISBOVBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-1,2,3-benzotriazol-1-yl)-N-{1-[(3-chlorophenyl)methyl]-3-methyl-1H-pyrazol-5-yl}acetamide
• IUPAC传统名: 2-(1,2,3-benzotriazol-1-yl)-N-{2-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl}acetamide
• 别名: 2-(1H-1,2,3-benzotriazol-1-yl)-N-[1-(3-chlorobenzyl)-3-methyl-1H-pyrazol-5-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.011255
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3137143
• LogD (pH = 7.4): 3.3142743
• Log P: 3.3142824
• 摩尔折射率: 125.8016 cm^3
• 极化性: 40.032726 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.44
• LOG S: -4.91
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5