2-(pyrrolidin-1-ylmethyl)-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1,3-thiazole-5-carboxamide

• ChemBase编号: 825522
• 分子式: C16H17F3N4OS
• 平均质量: 370.3925896
• 单一同位素质量: 370.10751684
• SMILES: c1(C(=O)NC(C(F)(F)F)c2ncccc2)sc(nc1)CN1CCCC1
• Canonical SMILES: O=C(c1cnc(s1)CN1CCCC1)NC(C(F)(F)F)c1ccccn1
• InChI: InChI=1S/C16H17F3N4OS/c17-16(18,19)14(11-5-1-2-6-20-11)22-15(24)12-9-21-13(25-12)10-23-7-3-4-8-23/h1-2,5-6,9,14H,3-4,7-8,10H2,(H,22,24)
• InChIKey: HPCKRGWFMOZKTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyrrolidin-1-ylmethyl)-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-(pyrrolidin-1-ylmethyl)-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1,3-thiazole-5-carboxamide
• 别名: 2-(pyrrolidin-1-ylmethyl)-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.560259
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9509684
• LogD (pH = 7.4): 1.9328692
• Log P: 2.01448
• 摩尔折射率: 87.5652 cm^3
• 极化性: 32.72507 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.29
• LOG S: -2.56
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6