(1H-indol-2-ylmethyl)({1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl})amine

• ChemBase编号: 654235
• 分子式: C25H24N4
• 平均质量: 380.48486
• 单一同位素质量: 380.20009679
• SMILES: n1(c(c(cn1)C(NCc1[nH]c2c(c1)cccc2)C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: CC(c1cnn(c1C)c1cccc2c1cccc2)NCc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C25H24N4/c1-17(26-15-21-14-20-9-4-6-12-24(20)28-21)23-16-27-29(18(23)2)25-13-7-10-19-8-3-5-11-22(19)25/h3-14,16-17,26,28H,15H2,1-2H3
• InChIKey: DTTCOOARSDUCBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-indol-2-ylmethyl)({1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl})amine
• IUPAC传统名: (1H-indol-2-ylmethyl)({1-[5-methyl-1-(naphthalen-1-yl)pyrazol-4-yl]ethyl})amine
• 别名: (1H-indol-2-ylmethyl){1-[5-methyl-1-(1-naphthyl)-1H-pyrazol-4-yl]ethyl}amine

理论计算性质

JChem

• Acid pKa: 15.665526
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.329677
• LogD (pH = 7.4): 4.052452
• Log P: 4.9662623
• 摩尔折射率: 119.263 cm^3
• 极化性: 48.779865 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: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.41
• LOG S: -6.19
• 极化表面积: 45.64 Å^2
• 可自由旋转的化学键: 5