{[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}({1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl})amine

• ChemBase编号: 562668
• 分子式: C20H23ClFN5S
• 平均质量: 419.9465232
• 单一同位素质量: 419.13467266
• SMILES: n1c(sc(c1Cl)CNC(c1c(n(nc1)c1cc(F)ccc1)C)C)N1CCCC1
• Canonical SMILES: Fc1cccc(c1)n1ncc(c1C)C(NCc1sc(nc1Cl)N1CCCC1)C
• InChI: InChI=1S/C20H23ClFN5S/c1-13(17-11-24-27(14(17)2)16-7-5-6-15(22)10-16)23-12-18-19(21)25-20(28-18)26-8-3-4-9-26/h5-7,10-11,13,23H,3-4,8-9,12H2,1-2H3
• InChIKey: HSLXHXWVYSVJSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}({1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl})amine
• IUPAC传统名: {[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}({1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl})amine
• 别名: N-{[4-chloro-2-(1-pyrrolidinyl)-1,3-thiazol-5-yl]methyl}-1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1326582
• LogD (pH = 7.4): 4.6651106
• Log P: 4.91427
• 摩尔折射率: 114.3667 cm^3
• 极化性: 42.98247 Å^3
• 极化表面积: 45.98 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: 4.29
• LOG S: -6.3
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 6