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

• ChemBase编号: 351136
• 分子式: C18H17N5OS2
• 平均质量: 383.49048
• 单一同位素质量: 383.08745219
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)N(Cc1nc(sc1)c1sccc1)C
• Canonical SMILES: CN(C(=O)c1[nH]nc(c1)c1cccn1C)Cc1csc(n1)c1cccs1
• InChI: InChI=1S/C18H17N5OS2/c1-22-7-3-5-15(22)13-9-14(21-20-13)18(24)23(2)10-12-11-26-17(19-12)16-6-4-8-25-16/h3-9,11H,10H2,1-2H3,(H,20,21)
• InChIKey: HDFWLWDKEWVFIL-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-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-methyl-5-(1-methylpyrrol-2-yl)-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-2H-pyrazole-3-carboxamide
• 别名: N-methyl-3-(1-methyl-1H-pyrrol-2-yl)-N-{[2-(2-thienyl)-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): 3.0186193
• LogD (pH = 7.4): 3.0139406
• Log P: 3.0187163
• 摩尔折射率: 114.0822 cm^3
• 极化性: 40.390755 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: 1.78
• LOG S: -3.52
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5