methyl 2-[3-({[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]amino}methyl)-1H-indol-1-yl]acetate

• ChemBase编号: 772989
• 分子式: C24H26N4O2
• 平均质量: 402.48884
• 单一同位素质量: 402.20557609
• SMILES: n1(c(c(cn1)C(NCc1cn(c2c1cccc2)CC(=O)OC)C)C)c1ccccc1
• Canonical SMILES: COC(=O)Cn1cc(c2c1cccc2)CNC(c1cnn(c1C)c1ccccc1)C
• InChI: InChI=1S/C24H26N4O2/c1-17(22-14-26-28(18(22)2)20-9-5-4-6-10-20)25-13-19-15-27(16-24(29)30-3)23-12-8-7-11-21(19)23/h4-12,14-15,17,25H,13,16H2,1-3H3
• InChIKey: YERWZNGDSMWYSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[3-({[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]amino}methyl)-1H-indol-1-yl]acetate
• IUPAC传统名: methyl 2-[3-({[1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]amino}methyl)indol-1-yl]acetate
• 别名: methyl [3-({[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]amino}methyl)-1H-indol-1-yl]acetate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9286525
• LogD (pH = 7.4): 2.4803953
• Log P: 3.9043381
• 摩尔折射率: 118.6857 cm^3
• 极化性: 47.346924 Å^3
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.48
• LOG S: -6.34
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 7