N-ethyl-3,5-dimethyl-N-[2-(1H-pyrazol-1-yl)ethyl]-1H-indole-2-carboxamide

• ChemBase编号: 375232
• 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(cc2)C)C(=O)N(CCn1nccc1)CC
• Canonical SMILES: CCN(C(=O)c1[nH]c2c(c1C)cc(cc2)C)CCn1cccn1
• InChI: InChI=1S/C18H22N4O/c1-4-21(10-11-22-9-5-8-19-22)18(23)17-14(3)15-12-13(2)6-7-16(15)20-17/h5-9,12,20H,4,10-11H2,1-3H3
• InChIKey: FJZFHLPYZQIMDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.746878
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9031003
• LogD (pH = 7.4): 2.9032311
• Log P: 2.903233
• 摩尔折射率: 103.7172 cm^3
• 极化性: 35.676517 Å^3
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.13
• LOG S: -4.14
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 5