N,1,7-trimethyl-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1H-indole-2-carboxamide

• ChemBase编号: 329646
• 分子式: C22H22N4O
• 平均质量: 358.43628
• 单一同位素质量: 358.17936134
• SMILES: c1(n(c2c(c1)cccc2C)C)C(=O)N(Cc1c(n[nH]c1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1cc2c(n1C)c(C)ccc2)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C22H22N4O/c1-15-8-7-11-17-12-19(26(3)21(15)17)22(27)25(2)14-18-13-23-24-20(18)16-9-5-4-6-10-16/h4-13H,14H2,1-3H3,(H,23,24)
• InChIKey: XTJSORUQLJSXAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1,7-trimethyl-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1H-indole-2-carboxamide
• IUPAC传统名: N,1,7-trimethyl-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]indole-2-carboxamide
• 别名: N,1,7-trimethyl-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.470765
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.088718
• LogD (pH = 7.4): 4.08883
• Log P: 4.0888314
• 摩尔折射率: 108.8959 cm^3
• 极化性: 43.005764 Å^3
• 极化表面积: 53.92 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: 1
• Log P: 2.63
• LOG S: -4.06
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 4