(1H-indol-4-ylmethyl)({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase编号: 423864
• 分子式: C17H20N4
• 平均质量: 280.3675
• 单一同位素质量: 280.16879666
• SMILES: c1(c(nn(c1)CC=C)C)CNCc1c2c([nH]cc2)ccc1
• Canonical SMILES: C=CCn1nc(c(c1)CNCc1cccc2c1cc[nH]2)C
• InChI: InChI=1S/C17H20N4/c1-3-9-21-12-15(13(2)20-21)11-18-10-14-5-4-6-17-16(14)7-8-19-17/h3-8,12,18-19H,1,9-11H2,2H3
• InChIKey: WSCQRXBVGKQSPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-indol-4-ylmethyl)({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: (1H-indol-4-ylmethyl)({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl})amine
• 别名: 1-(1-allyl-3-methyl-1H-pyrazol-4-yl)-N-(1H-indol-4-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 16.341257
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.32670927
• LogD (pH = 7.4): 1.2291551
• Log P: 2.64531
• 摩尔折射率: 97.6627 cm^3
• 极化性: 34.256687 Å^3
• 极化表面积: 45.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.77
• LOG S: -1.75
• 极化表面积: 45.64 Å^2
• 可自由旋转的化学键: 6