2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[(5-methoxy-1H-indol-2-yl)methyl]propanamide

• ChemBase编号: 666398
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: n1(nc(cc1C)C)C(C(=O)NCc1[nH]c2c(c1)cc(cc2)OC)C
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)CNC(=O)C(n1nc(cc1C)C)C
• InChI: InChI=1S/C18H22N4O2/c1-11-7-12(2)22(21-11)13(3)18(23)19-10-15-8-14-9-16(24-4)5-6-17(14)20-15/h5-9,13,20H,10H2,1-4H3,(H,19,23)
• InChIKey: DXYNVSSFIQEGMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[(5-methoxy-1H-indol-2-yl)methyl]propanamide
• IUPAC传统名: 2-(3,5-dimethylpyrazol-1-yl)-N-[(5-methoxy-1H-indol-2-yl)methyl]propanamide
• 别名: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[(5-methoxy-1H-indol-2-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.698032
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7787279
• LogD (pH = 7.4): 1.7810534
• Log P: 1.7810833
• 摩尔折射率: 104.0398 cm^3
• 极化性: 36.54317 Å^3
• 极化表面积: 71.94 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: 3
• 质子供体: 2
• Log P: 2.04
• LOG S: -3.32
• 极化表面积: 71.94 Å^2
• 可自由旋转的化学键: 5