4-chloro-N-[3-(2-methoxybenzamido)phenyl]-1-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 522433
• 分子式: C19H17ClN4O3
• 平均质量: 384.81628
• 单一同位素质量: 384.0989181
• SMILES: c1(C(=O)Nc2cc(NC(=O)c3c(OC)cccc3)ccc2)n(ncc1Cl)C
• Canonical SMILES: COc1ccccc1C(=O)Nc1cccc(c1)NC(=O)c1c(Cl)cnn1C
• InChI: InChI=1S/C19H17ClN4O3/c1-24-17(15(20)11-21-24)19(26)23-13-7-5-6-12(10-13)22-18(25)14-8-3-4-9-16(14)27-2/h3-11H,1-2H3,(H,22,25)(H,23,26)
• InChIKey: QZCHBBLZOFPZJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-[3-(2-methoxybenzamido)phenyl]-1-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: 4-chloro-N-[3-(2-methoxybenzamido)phenyl]-2-methylpyrazole-3-carboxamide
• 别名: 4-chloro-N-{3-[(2-methoxybenzoyl)amino]phenyl}-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.526266
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9512486
• LogD (pH = 7.4): 2.951247
• Log P: 2.95125
• 摩尔折射率: 117.1739 cm^3
• 极化性: 38.59832 Å^3
• 极化表面积: 85.25 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: 2
• Log P: 1.89
• LOG S: -3.62
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 5