1-(4-fluorophenyl)-2,2-dimethyl-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}cyclopropane-1-carboxamide

• ChemBase编号: 560287
• 分子式: C20H24FN3OS
• 平均质量: 373.4874632
• 单一同位素质量: 373.16241162
• SMILES: C1(C(C1)(C)C)(C(=O)NCc1nc(sc1)N1CCCC1)c1ccc(cc1)F
• Canonical SMILES: O=C(C1(CC1(C)C)c1ccc(cc1)F)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C20H24FN3OS/c1-19(2)13-20(19,14-5-7-15(21)8-6-14)17(25)22-11-16-12-26-18(23-16)24-9-3-4-10-24/h5-8,12H,3-4,9-11,13H2,1-2H3,(H,22,25)
• InChIKey: HJYPAQWBUBHFFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-2,2-dimethyl-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-fluorophenyl)-2,2-dimethyl-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}cyclopropane-1-carboxamide
• 别名: 1-(4-fluorophenyl)-2,2-dimethyl-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.147229
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.055221
• LogD (pH = 7.4): 4.055594
• Log P: 4.0555997
• 摩尔折射率: 101.3396 cm^3
• 极化性: 38.514744 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: 2.35
• LOG S: -3.93
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5