(1H-1,3-benzodiazol-2-ylmethyl)({1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl})amine

• ChemBase编号: 375226
• 分子式: C20H19F2N5
• 平均质量: 367.3951664
• 单一同位素质量: 367.16085207
• SMILES: n1(c(c(cn1)C(NCc1nc2c([nH]1)cccc2)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1ncc(c1C)C(NCc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C20H19F2N5/c1-12(23-11-20-25-17-5-3-4-6-18(17)26-20)15-10-24-27(13(15)2)19-8-7-14(21)9-16(19)22/h3-10,12,23H,11H2,1-2H3,(H,25,26)
• InChIKey: ICCBHHGGKYYOHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-1,3-benzodiazol-2-ylmethyl)({1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl})amine
• IUPAC传统名: (1H-1,3-benzodiazol-2-ylmethyl)({1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl})amine
• 别名: (1H-benzimidazol-2-ylmethyl){1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amine

理论计算性质

JChem

• Acid pKa: 11.485128
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8844372
• LogD (pH = 7.4): 3.3803449
• Log P: 3.6028512
• 摩尔折射率: 100.5191 cm^3
• 极化性: 39.426323 Å^3
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.23
• LOG S: -5.26
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 5