5-amino-N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-1H-pyrazole-3-carboxamide

• ChemBase编号: 601726
• 分子式: C20H18FN5O
• 平均质量: 363.3882232
• 单一同位素质量: 363.14953844
• SMILES: c1([nH]c2c(c1C)cc(CNC(=O)c1cc([nH]n1)N)cc2)c1c(F)cccc1
• Canonical SMILES: O=C(c1n[nH]c(c1)N)NCc1ccc2c(c1)c(C)c([nH]2)c1ccccc1F
• InChI: InChI=1S/C20H18FN5O/c1-11-14-8-12(10-23-20(27)17-9-18(22)26-25-17)6-7-16(14)24-19(11)13-4-2-3-5-15(13)21/h2-9,24H,10H2,1H3,(H,23,27)(H3,22,25,26)
• InChIKey: YSIJPHOZCQRRDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-amino-N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-amino-N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-1H-pyrazole-3-carboxamide
• 别名: 5-amino-N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.768008
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 3.0444555
• LogD (pH = 7.4): 3.042734
• Log P: 3.0445464
• 摩尔折射率: 103.2726 cm^3
• 极化性: 40.102566 Å^3
• 极化表面积: 99.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 4
• Log P: 3.01
• LOG S: -4.42
• 极化表面积: 99.59 Å^2
• 可自由旋转的化学键: 4