3-(1H-1,3-benzodiazol-1-yl)-N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}propanamide

• ChemBase编号: 379973
• 分子式: C22H22FN5O
• 平均质量: 391.4413832
• 单一同位素质量: 391.18083857
• SMILES: n1(c(c(cn1)C(NC(=O)CCn1cnc2c1cccc2)C)C)c1cc(F)ccc1
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1cccc(c1)F)C)CCn1cnc2c1cccc2
• InChI: InChI=1S/C22H22FN5O/c1-15(19-13-25-28(16(19)2)18-7-5-6-17(23)12-18)26-22(29)10-11-27-14-24-20-8-3-4-9-21(20)27/h3-9,12-15H,10-11H2,1-2H3,(H,26,29)
• InChIKey: OKDQADCQBPATNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-1,3-benzodiazol-1-yl)-N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}propanamide
• IUPAC传统名: 3-(1,3-benzodiazol-1-yl)-N-{1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl}propanamide
• 别名: 3-(1H-benzimidazol-1-yl)-N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.77744
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8798146
• LogD (pH = 7.4): 3.177727
• Log P: 3.1840394
• 摩尔折射率: 110.1273 cm^3
• 极化性: 43.14043 Å^3
• 极化表面积: 64.74 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: 5
• 质子供体: 1
• Log P: 3.53
• LOG S: -6.3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6