4-chloro-N-{1-[(3-chlorophenyl)methyl]-1H-pyrazol-5-yl}-1-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 716603
• 分子式: C15H13Cl2N5O
• 平均质量: 350.20262
• 单一同位素质量: 349.04971542
• SMILES: c1(C(=O)Nc2n(ncc2)Cc2cc(Cl)ccc2)n(ncc1Cl)C
• Canonical SMILES: Clc1cccc(c1)Cn1nccc1NC(=O)c1c(Cl)cnn1C
• InChI: InChI=1S/C15H13Cl2N5O/c1-21-14(12(17)8-19-21)15(23)20-13-5-6-18-22(13)9-10-3-2-4-11(16)7-10/h2-8H,9H2,1H3,(H,20,23)
• InChIKey: KBXIGHHDOFFCAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-{1-[(3-chlorophenyl)methyl]-1H-pyrazol-5-yl}-1-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: 4-chloro-N-{2-[(3-chlorophenyl)methyl]pyrazol-3-yl}-2-methylpyrazole-3-carboxamide
• 别名: 4-chloro-N-[1-(3-chlorobenzyl)-1H-pyrazol-5-yl]-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.857335
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8626385
• LogD (pH = 7.4): 2.862703
• Log P: 2.8627052
• 摩尔折射率: 112.7513 cm^3
• 极化性: 33.544697 Å^3
• 极化表面积: 64.74 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: 3
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.42
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4