N-[(3,4-difluorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 625914
• 分子式: C16H17F2N3OS
• 平均质量: 337.3874864
• 单一同位素质量: 337.10603962
• SMILES: c1(sc(nc1)CN1CCCC1)C(=O)NCc1cc(c(cc1)F)F
• Canonical SMILES: O=C(c1cnc(s1)CN1CCCC1)NCc1ccc(c(c1)F)F
• InChI: InChI=1S/C16H17F2N3OS/c17-12-4-3-11(7-13(12)18)8-20-16(22)14-9-19-15(23-14)10-21-5-1-2-6-21/h3-4,7,9H,1-2,5-6,8,10H2,(H,20,22)
• InChIKey: MAKCKRWLOCIHHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-difluorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[(3,4-difluorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• 别名: N-(3,4-difluorobenzyl)-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.417593
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.211096
• LogD (pH = 7.4): 2.215298
• Log P: 2.269032
• 摩尔折射率: 85.4817 cm^3
• 极化性: 31.837318 Å^3
• 极化表面积: 45.23 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: 2.53
• LOG S: -3.82
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5