3-methyl-N-{2-methyl-3-[(1,3-thiazol-2-yl)carbamoyl]phenyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 655652
• 分子式: C16H15N5O2S
• 平均质量: 341.3876
• 单一同位素质量: 341.09464575
• SMILES: c1([nH]nc(c1)C)C(=O)Nc1c(c(C(=O)Nc2nccs2)ccc1)C
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)Nc1cccc(c1C)C(=O)Nc1nccs1
• InChI: InChI=1S/C16H15N5O2S/c1-9-8-13(21-20-9)15(23)18-12-5-3-4-11(10(12)2)14(22)19-16-17-6-7-24-16/h3-8H,1-2H3,(H,18,23)(H,20,21)(H,17,19,22)
• InChIKey: XDLQDLZXICPUNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-{2-methyl-3-[(1,3-thiazol-2-yl)carbamoyl]phenyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-methyl-N-{2-methyl-3-[(1,3-thiazol-2-yl)carbamoyl]phenyl}-2H-pyrazole-3-carboxamide
• 别名: 3-methyl-N-{2-methyl-3-[(1,3-thiazol-2-ylamino)carbonyl]phenyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.565617
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.3688958
• LogD (pH = 7.4): 2.3661504
• Log P: 2.369035
• 摩尔折射率: 95.0043 cm^3
• 极化性: 33.737392 Å^3
• 极化表面积: 99.77 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: 3
• Log P: 1.81
• LOG S: -3.24
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 4