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

• ChemBase编号: 395686
• 分子式: C19H17N5OS
• 平均质量: 363.43618
• 单一同位素质量: 363.11538119
• SMILES: c1(cc(n[nH]1)c1cscc1)C(=O)N(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: CN(C(=O)c1[nH]nc(c1)c1cscc1)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C19H17N5OS/c1-23(12-14-3-5-16(6-4-14)24-9-2-8-20-24)19(25)18-11-17(21-22-18)15-7-10-26-13-15/h2-11,13H,12H2,1H3,(H,21,22)
• InChIKey: HBCKIZAKGFKRNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-3-(thiophen-3-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-methyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}-5-(thiophen-3-yl)-2H-pyrazole-3-carboxamide
• 别名: N-methyl-N-[4-(1H-pyrazol-1-yl)benzyl]-3-(3-thienyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.240465
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1190856
• LogD (pH = 7.4): 3.1131592
• Log P: 3.1192327
• 摩尔折射率: 103.339 cm^3
• 极化性: 39.9363 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.21
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5