N,3,5,7-tetramethyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1H-indole-2-carboxamide

• ChemBase编号: 617820
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N(Cc1n[nH]c(c1)C)C
• Canonical SMILES: Cc1[nH]nc(c1)CN(C(=O)c1[nH]c2c(c1C)cc(cc2C)C)C
• InChI: InChI=1S/C18H22N4O/c1-10-6-11(2)16-15(7-10)13(4)17(19-16)18(23)22(5)9-14-8-12(3)20-21-14/h6-8,19H,9H2,1-5H3,(H,20,21)
• InChIKey: KGJYXAXHUJWUJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3,5,7-tetramethyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1H-indole-2-carboxamide
• IUPAC传统名: N,3,5,7-tetramethyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1H-indole-2-carboxamide
• 别名: N,3,5,7-tetramethyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Log P: 3.1399558
• 摩尔折射率: 93.9449 cm^3
• 极化性: 35.514874 Å^3
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.91583
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.1397924
• LogD (pH = 7.4): 3.1399536

Provided by Chembridge

• Log P: 1.71
• LOG S: -2.92
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 2