4-chloro-N-{3-[(3-methoxyphenyl)carbamoyl]phenyl}-1-methyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 353492
• 分子式: C19H17ClN4O3
• 平均质量: 384.81628
• 单一同位素质量: 384.0989181
• SMILES: c1(c(cn(n1)C)Cl)C(=O)Nc1cc(C(=O)Nc2cc(OC)ccc2)ccc1
• Canonical SMILES: COc1cccc(c1)NC(=O)c1cccc(c1)NC(=O)c1nn(cc1Cl)C
• InChI: InChI=1S/C19H17ClN4O3/c1-24-11-16(20)17(23-24)19(26)22-13-6-3-5-12(9-13)18(25)21-14-7-4-8-15(10-14)27-2/h3-11H,1-2H3,(H,21,25)(H,22,26)
• InChIKey: UYVQJSOAKPGXFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-{3-[(3-methoxyphenyl)carbamoyl]phenyl}-1-methyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: 4-chloro-N-{3-[(3-methoxyphenyl)carbamoyl]phenyl}-1-methylpyrazole-3-carboxamide
• 别名: 4-chloro-N-(3-{[(3-methoxyphenyl)amino]carbonyl}phenyl)-1-methyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.705455
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4170966
• LogD (pH = 7.4): 3.4168952
• Log P: 3.4170992
• 摩尔折射率: 116.9244 cm^3
• 极化性: 38.59641 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: 1.9
• LOG S: -3.63
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 5