5-acetyl-2,4-dimethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H-pyrrole-3-carboxamide

• ChemBase编号: 686379
• 分子式: C15H19N3O2S
• 平均质量: 305.39526
• 单一同位素质量: 305.11979786
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)NCCc1c(ncs1)C
• Canonical SMILES: O=C(c1c(C)[nH]c(c1C)C(=O)C)NCCc1scnc1C
• InChI: InChI=1S/C15H19N3O2S/c1-8-13(10(3)18-14(8)11(4)19)15(20)16-6-5-12-9(2)17-7-21-12/h7,18H,5-6H2,1-4H3,(H,16,20)
• InChIKey: AJNBYIFRLPEFFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.518334
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2534859
• LogD (pH = 7.4): 1.2537812
• Log P: 1.2538143
• 摩尔折射率: 84.3251 cm^3
• 极化性: 30.994078 Å^3
• 极化表面积: 74.85 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: 1.41
• LOG S: -2.62
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 5