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

• ChemBase编号: 692465
• 分子式: C24H25FN4O2
• 平均质量: 420.4793032
• 单一同位素质量: 420.19615428
• SMILES: n1(c(c(cn1)C(NCc1cn(c2c1cccc2)CC(=O)OC)C)C)c1cc(F)ccc1
• Canonical SMILES: COC(=O)Cn1cc(c2c1cccc2)CNC(c1cnn(c1C)c1cccc(c1)F)C
• InChI: InChI=1S/C24H25FN4O2/c1-16(22-13-27-29(17(22)2)20-8-6-7-19(25)11-20)26-12-18-14-28(15-24(30)31-3)23-10-5-4-9-21(18)23/h4-11,13-14,16,26H,12,15H2,1-3H3
• InChIKey: KRNDTKLLWBQSEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{3-[({1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amino)methyl]-1H-indol-1-yl}acetate
• IUPAC传统名: methyl 2-{3-[({1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl}amino)methyl]indol-1-yl}acetate
• 别名: methyl {3-[({1-[1-(3-fluorophenyl)-5-methyl-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): 1.0713826
• LogD (pH = 7.4): 2.6231556
• Log P: 4.04704
• 摩尔折射率: 118.9021 cm^3
• 极化性: 46.95134 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: 3.82
• LOG S: -6.71
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 7