5-acetyl-N-cyclopropyl-2,4-dimethyl-N-(1,3-thiazol-2-ylmethyl)-1H-pyrrole-3-carboxamide

• ChemBase编号: 498313
• 分子式: C16H19N3O2S
• 平均质量: 317.40596
• 单一同位素质量: 317.11979786
• SMILES: c1(C(=O)N(C2CC2)Cc2nccs2)c(c([nH]c1C)C(=O)C)C
• Canonical SMILES: Cc1[nH]c(c(c1C(=O)N(C1CC1)Cc1nccs1)C)C(=O)C
• InChI: InChI=1S/C16H19N3O2S/c1-9-14(10(2)18-15(9)11(3)20)16(21)19(12-4-5-12)8-13-17-6-7-22-13/h6-7,12,18H,4-5,8H2,1-3H3
• InChIKey: SMLUKDAMNDUUPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-cyclopropyl-2,4-dimethyl-N-(1,3-thiazol-2-ylmethyl)-1H-pyrrole-3-carboxamide
• IUPAC传统名: 5-acetyl-N-cyclopropyl-2,4-dimethyl-N-(1,3-thiazol-2-ylmethyl)-1H-pyrrole-3-carboxamide
• 别名: 5-acetyl-N-cyclopropyl-2,4-dimethyl-N-(1,3-thiazol-2-ylmethyl)-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.450045
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4635571
• LogD (pH = 7.4): 1.4637448
• Log P: 1.4637506
• 摩尔折射率: 86.519 cm^3
• 极化性: 32.191658 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: 1.17
• LOG S: -3.46
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 5