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

• ChemBase编号: 750671
• 分子式: C11H13N3OS
• 平均质量: 235.30542
• 单一同位素质量: 235.07793305
• SMILES: n1c(c(sc1)CCNC(=O)c1[nH]ccc1)C
• Canonical SMILES: O=C(c1ccc[nH]1)NCCc1scnc1C
• InChI: InChI=1S/C11H13N3OS/c1-8-10(16-7-14-8)4-6-13-11(15)9-3-2-5-12-9/h2-3,5,7,12H,4,6H2,1H3,(H,13,15)
• InChIKey: LSSKSMUEFYIKCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.797866
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.98285615
• LogD (pH = 7.4): 0.9831798
• Log P: 0.9831841
• 摩尔折射率: 63.7314 cm^3
• 极化性: 23.71527 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 0.95
• LOG S: -3.46
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4