N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 747412
• 分子式: C16H19N5OS
• 平均质量: 329.41996
• 单一同位素质量: 329.13103125
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NCc1sc(nc1CC)C
• Canonical SMILES: CCc1nc(sc1CNC(=O)c1[nH]nc(c1)c1cccn1C)C
• InChI: InChI=1S/C16H19N5OS/c1-4-11-15(23-10(2)18-11)9-17-16(22)13-8-12(19-20-13)14-6-5-7-21(14)3/h5-8H,4,9H2,1-3H3,(H,17,22)(H,19,20)
• InChIKey: IDFUEBDSEYTEIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.371751
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9976262
• LogD (pH = 7.4): 1.994546
• Log P: 1.9990604
• 摩尔折射率: 91.1594 cm^3
• 极化性: 34.95997 Å^3
• 极化表面积: 75.6 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: 2
• Log P: 1.44
• LOG S: -2.83
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5