N-[2-(1H-indol-1-yl)ethyl]-N-methyl-1-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 364500
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: c1(cn(nc1)C(C)C)C(=O)N(CCn1ccc2c1cccc2)C
• Canonical SMILES: CN(C(=O)c1cnn(c1)C(C)C)CCn1ccc2c1cccc2
• InChI: InChI=1S/C18H22N4O/c1-14(2)22-13-16(12-19-22)18(23)20(3)10-11-21-9-8-15-6-4-5-7-17(15)21/h4-9,12-14H,10-11H2,1-3H3
• InChIKey: QXINJUPXRUGBOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-1-yl)ethyl]-N-methyl-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-(indol-1-yl)ethyl]-1-isopropyl-N-methylpyrazole-4-carboxamide
• 别名: N-[2-(1H-indol-1-yl)ethyl]-1-isopropyl-N-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5966282
• LogD (pH = 7.4): 2.59664
• Log P: 2.59664
• 摩尔折射率: 103.0728 cm^3
• 极化性: 35.75014 Å^3
• 极化表面积: 43.06 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: 0
• Log P: 2.16
• LOG S: -3.31
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 5