N,1,3,7-tetramethyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-1H-indole-2-carboxamide

• ChemBase编号: 677979
• 分子式: C23H24N4O
• 平均质量: 372.46286
• 单一同位素质量: 372.19501141
• SMILES: c1(n(c2c(c1C)cccc2C)C)C(=O)N(Cc1cc(n2nccc2)ccc1)C
• Canonical SMILES: CN(C(=O)c1n(C)c2c(c1C)cccc2C)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C23H24N4O/c1-16-8-5-11-20-17(2)22(26(4)21(16)20)23(28)25(3)15-18-9-6-10-19(14-18)27-13-7-12-24-27/h5-14H,15H2,1-4H3
• InChIKey: JPDUVCNAKHSFBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1,3,7-tetramethyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-1H-indole-2-carboxamide
• IUPAC传统名: N,1,3,7-tetramethyl-N-{[3-(pyrazol-1-yl)phenyl]methyl}indole-2-carboxamide
• 别名: N,1,3,7-tetramethyl-N-[3-(1H-pyrazol-1-yl)benzyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.3507547
• LogD (pH = 7.4): 4.350811
• Log P: 4.350812
• 摩尔折射率: 113.8472 cm^3
• 极化性: 44.065372 Å^3
• 极化表面积: 43.06 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: 0
• Log P: 2.98
• LOG S: -4.46
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 4