N-[1-({[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl](methyl)carbamoyl}methyl)-1H-pyrazol-4-yl]-2-fluorobenzamide

• ChemBase编号: 570561
• 分子式: C22H20ClFN6O2
• 平均质量: 454.8846032
• 单一同位素质量: 454.13202981
• SMILES: n1c([nH]c2c1cc(cc2)Cl)CCN(C(=O)Cn1ncc(c1)NC(=O)c1c(F)cccc1)C
• Canonical SMILES: Clc1ccc2c(c1)nc([nH]2)CCN(C(=O)Cn1ncc(c1)NC(=O)c1ccccc1F)C
• InChI: InChI=1S/C22H20ClFN6O2/c1-29(9-8-20-27-18-7-6-14(23)10-19(18)28-20)21(31)13-30-12-15(11-25-30)26-22(32)16-4-2-3-5-17(16)24/h2-7,10-12H,8-9,13H2,1H3,(H,26,32)(H,27,28)
• InChIKey: JIRFNPILSHHCIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-({[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl](methyl)carbamoyl}methyl)-1H-pyrazol-4-yl]-2-fluorobenzamide
• IUPAC传统名: N-[1-({[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl](methyl)carbamoyl}methyl)pyrazol-4-yl]-2-fluorobenzamide
• 别名: N-(1-{2-[[2-(5-chloro-1H-benzimidazol-2-yl)ethyl](methyl)amino]-2-oxoethyl}-1H-pyrazol-4-yl)-2-fluorobenzamide

理论计算性质

JChem

• 摩尔折射率: 130.7658 cm^3
• 极化性: 45.638557 Å^3
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 11.685272
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5269322
• LogD (pH = 7.4): 2.6766968
• Log P: 2.6790407

Provided by Chembridge

• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 2
• Log P: 2.55
• LOG S: -6.04