N-{[1-(2-fluorophenyl)pyrrolidin-3-yl]methyl}-4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 690170
• 分子式: C19H24FN3OS
• 平均质量: 361.4767632
• 单一同位素质量: 361.16241162
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NCC1CN(c2c(F)cccc2)CC1
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)NCC1CCN(C1)c1ccccc1F
• InChI: InChI=1S/C19H24FN3OS/c1-12(2)19-22-13(3)17(25-19)18(24)21-10-14-8-9-23(11-14)16-7-5-4-6-15(16)20/h4-7,12,14H,8-11H2,1-3H3,(H,21,24)
• InChIKey: NUHDXKUFSWHWNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-fluorophenyl)pyrrolidin-3-yl]methyl}-4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-{[1-(2-fluorophenyl)pyrrolidin-3-yl]methyl}-2-isopropyl-4-methyl-1,3-thiazole-5-carboxamide
• 别名: N-{[1-(2-fluorophenyl)-3-pyrrolidinyl]methyl}-2-isopropyl-4-methyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.868668
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.454889
• LogD (pH = 7.4): 3.4549673
• Log P: 3.4549685
• 摩尔折射率: 99.5434 cm^3
• 极化性: 37.061306 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: 2
• 质子供体: 1
• Log P: 3.36
• LOG S: -4.71
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5