2-fluoro-N-[1-({[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]carbamoyl}methyl)-1H-pyrazol-4-yl]benzamide

• ChemBase编号: 399556
• 分子式: C23H24FN5O2
• 平均质量: 421.4673632
• 单一同位素质量: 421.19140325
• SMILES: C(=O)(c1c(F)cccc1)Nc1cn(nc1)CC(=O)NCCN1c2c(CCC1)cccc2
• Canonical SMILES: O=C(Cn1ncc(c1)NC(=O)c1ccccc1F)NCCN1CCCc2c1cccc2
• InChI: InChI=1S/C23H24FN5O2/c24-20-9-3-2-8-19(20)23(31)27-18-14-26-29(15-18)16-22(30)25-11-13-28-12-5-7-17-6-1-4-10-21(17)28/h1-4,6,8-10,14-15H,5,7,11-13,16H2,(H,25,30)(H,27,31)
• InChIKey: OMLZZEYUCRYUJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-[1-({[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]carbamoyl}methyl)-1H-pyrazol-4-yl]benzamide
• IUPAC传统名: N-[1-({[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]carbamoyl}methyl)pyrazol-4-yl]-2-fluorobenzamide
• 别名: N-[1-(2-{[2-(3,4-dihydro-1(2H)-quinolinyl)ethyl]amino}-2-oxoethyl)-1H-pyrazol-4-yl]-2-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 13.032164
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8777366
• LogD (pH = 7.4): 2.9240072
• Log P: 2.9246314
• 摩尔折射率: 129.943 cm^3
• 极化性: 43.4555 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.19
• LOG S: -5.81
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7