N,3,4,7-tetramethyl-N-(1H-pyrazol-3-ylmethyl)-1H-indole-2-carboxamide

• ChemBase编号: 320184
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N(Cc1n[nH]cc1)C
• Canonical SMILES: CN(C(=O)c1[nH]c2c(c1C)c(C)ccc2C)Cc1n[nH]cc1
• InChI: InChI=1S/C17H20N4O/c1-10-5-6-11(2)15-14(10)12(3)16(19-15)17(22)21(4)9-13-7-8-18-20-13/h5-8,19H,9H2,1-4H3,(H,18,20)
• InChIKey: AZQRHNJAWTTXIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3,4,7-tetramethyl-N-(1H-pyrazol-3-ylmethyl)-1H-indole-2-carboxamide
• IUPAC传统名: N,3,4,7-tetramethyl-N-(1H-pyrazol-3-ylmethyl)-1H-indole-2-carboxamide
• 别名: N,3,4,7-tetramethyl-N-(1H-pyrazol-3-ylmethyl)-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.890273
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.9403362
• LogD (pH = 7.4): 2.9403937
• Log P: 2.9403946
• 摩尔折射率: 88.7952 cm^3
• 极化性: 33.751236 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

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.25
• LOG S: -2.43
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 3