1-ethyl-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 631764
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNC(=O)c1nn(cc1)CC)C
• Canonical SMILES: CCn1ccc(n1)C(=O)NCc1cc(C)cc2c1[nH]c(c2C)C
• InChI: InChI=1S/C18H22N4O/c1-5-22-7-6-16(21-22)18(23)19-10-14-8-11(2)9-15-12(3)13(4)20-17(14)15/h6-9,20H,5,10H2,1-4H3,(H,19,23)
• InChIKey: ZZGIQEDONRLYIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 1-ethyl-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]pyrazole-3-carboxamide
• 别名: 1-ethyl-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.123781
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.2677183
• LogD (pH = 7.4): 3.2677197
• Log P: 3.2677197
• 摩尔折射率: 104.2443 cm^3
• 极化性: 35.511673 Å^3
• 极化表面积: 62.71 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: 2
• Log P: 2.53
• LOG S: -3.62
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 4