[(3,5-dimethyl-1H-indol-2-yl)methyl]({1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl})amine

• ChemBase编号: 415310
• 分子式: C23H25FN4
• 平均质量: 376.4698032
• 单一同位素质量: 376.20632504
• SMILES: n1(c(c(cn1)C(NCc1[nH]c2c(c1C)cc(cc2)C)C)C)c1cc(F)ccc1
• Canonical SMILES: Cc1ccc2c(c1)c(C)c([nH]2)CNC(c1cnn(c1C)c1cccc(c1)F)C
• InChI: InChI=1S/C23H25FN4/c1-14-8-9-22-20(10-14)15(2)23(27-22)13-25-16(3)21-12-26-28(17(21)4)19-7-5-6-18(24)11-19/h5-12,16,25,27H,13H2,1-4H3
• InChIKey: WOEPFTBECBLAQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3,5-dimethyl-1H-indol-2-yl)methyl]({1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl})amine
• IUPAC传统名: [(3,5-dimethyl-1H-indol-2-yl)methyl]({1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl})amine
• 别名: N-[(3,5-dimethyl-1H-indol-2-yl)methyl]-1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethanamine

理论计算性质

JChem

• Acid pKa: 17.001938
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.437313
• LogD (pH = 7.4): 4.1445084
• Log P: 5.1463304
• 摩尔折射率: 113.1116 cm^3
• 极化性: 44.232826 Å^3
• 极化表面积: 45.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.53
• LOG S: -6.42
• 极化表面积: 45.64 Å^2
• 可自由旋转的化学键: 5