[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]({1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl})amine

• ChemBase编号: 449018
• 分子式: C27H28N4O
• 平均质量: 424.53742
• 单一同位素质量: 424.22631154
• SMILES: n1(c(c(cn1)C(NCc1[nH]c2c(c1C)cc(cc2)OC)C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)CNC(c1cnn(c1C)c1cccc2c1cccc2)C
• InChI: InChI=1S/C27H28N4O/c1-17-23-14-21(32-4)12-13-25(23)30-26(17)16-28-18(2)24-15-29-31(19(24)3)27-11-7-9-20-8-5-6-10-22(20)27/h5-15,18,28,30H,16H2,1-4H3
• InChIKey: IRJIGUXICMHCSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 54.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false
• Acid pKa: 17.047232
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6082904
• LogD (pH = 7.4): 4.314203
• Log P: 5.3220124
• 摩尔折射率: 130.7674 cm^3
• 极化性: 52.985218 Å^3

Provided by Chembridge

• 极化表面积: 54.87 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 4.88
• LOG S: -6.36