({5-[1-(2,2-difluoroethyl)-1H-pyrazol-3-yl]thiophen-2-yl}methyl)[1-(6-methylpyridin-2-yl)propan-2-yl]amine

• ChemBase编号: 635860
• 分子式: C19H22F2N4S
• 平均质量: 376.4665864
• 单一同位素质量: 376.15332416
• SMILES: n1c(c2sc(cc2)CNC(Cc2nc(ccc2)C)C)ccn1CC(F)F
• Canonical SMILES: CC(Cc1cccc(n1)C)NCc1ccc(s1)c1ccn(n1)CC(F)F
• InChI: InChI=1S/C19H22F2N4S/c1-13-4-3-5-15(23-13)10-14(2)22-11-16-6-7-18(26-16)17-8-9-25(24-17)12-19(20)21/h3-9,14,19,22H,10-12H2,1-2H3
• InChIKey: CLNOBMDTRMLDIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({5-[1-(2,2-difluoroethyl)-1H-pyrazol-3-yl]thiophen-2-yl}methyl)[1-(6-methylpyridin-2-yl)propan-2-yl]amine
• IUPAC传统名: ({5-[1-(2,2-difluoroethyl)pyrazol-3-yl]thiophen-2-yl}methyl)[1-(6-methylpyridin-2-yl)propan-2-yl]amine
• 别名: ({5-[1-(2,2-difluoroethyl)-1H-pyrazol-3-yl]-2-thienyl}methyl)[1-methyl-2-(6-methyl-2-pyridinyl)ethyl]amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.566526
• LogD (pH = 7.4): 1.927703
• Log P: 3.7416842
• 摩尔折射率: 109.8512 cm^3
• 极化性: 39.015015 Å^3
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.61
• LOG S: -2.72
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 7