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

• ChemBase编号: 848948
• 分子式: C18H19N3O2S2
• 平均质量: 373.49236
• 单一同位素质量: 373.09186886
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N(Cc1nc(sc1)c1sccc1)C
• Canonical SMILES: CN(C(=O)c1c(C)[nH]c(c1C)C(=O)C)Cc1csc(n1)c1cccs1
• InChI: InChI=1S/C18H19N3O2S2/c1-10-15(11(2)19-16(10)12(3)22)18(23)21(4)8-13-9-25-17(20-13)14-6-5-7-24-14/h5-7,9,19H,8H2,1-4H3
• InChIKey: BTFVGGWDKRCPCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N,2,4-trimethyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-1H-pyrrole-3-carboxamide
• IUPAC传统名: 5-acetyl-N,2,4-trimethyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-1H-pyrrole-3-carboxamide
• 别名: 5-acetyl-N,2,4-trimethyl-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.465988
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8083837
• LogD (pH = 7.4): 2.808406
• Log P: 2.8084097
• 摩尔折射率: 111.4501 cm^3
• 极化性: 38.172684 Å^3
• 极化表面积: 66.06 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: 2.69
• LOG S: -4.21
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 5