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

• ChemBase编号: 584146
• 分子式: C20H19N5OS
• 平均质量: 377.46276
• 单一同位素质量: 377.13103125
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)N(Cc1nc(sc1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1[nH]nc(c1)c1cccn1C)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C20H19N5OS/c1-24-10-6-9-18(24)16-11-17(23-22-16)20(26)25(2)12-15-13-27-19(21-15)14-7-4-3-5-8-14/h3-11,13H,12H2,1-2H3,(H,22,23)
• InChIKey: QWNCJPIMONENNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.345512
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2413895
• LogD (pH = 7.4): 3.2367914
• Log P: 3.2415683
• 摩尔折射率: 117.1923 cm^3
• 极化性: 41.714413 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: 2.18
• LOG S: -3.81
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5