2-methyl-3-[2-({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amino)ethyl]-1H-indole-5-carbonitrile

• ChemBase编号: 694900
• 分子式: C20H23N5
• 平均质量: 333.43012
• 单一同位素质量: 333.19534576
• SMILES: c1(c(nn(c1)CC=C)C)CNCCc1c([nH]c2c1cc(C#N)cc2)C
• Canonical SMILES: C=CCn1cc(c(n1)C)CNCCc1c(C)[nH]c2c1cc(C#N)cc2
• InChI: InChI=1S/C20H23N5/c1-4-9-25-13-17(14(2)24-25)12-22-8-7-18-15(3)23-20-6-5-16(11-21)10-19(18)20/h4-6,10,13,22-23H,1,7-9,12H2,2-3H3
• InChIKey: ZGYKIBGWMGGHFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-[2-({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amino)ethyl]-1H-indole-5-carbonitrile
• IUPAC传统名: 2-methyl-3-[2-({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}amino)ethyl]-1H-indole-5-carbonitrile
• 别名: 3-(2-{[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]amino}ethyl)-2-methyl-1H-indole-5-carbonitrile

理论计算性质

JChem

• Acid pKa: 16.96737
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.17681031
• LogD (pH = 7.4): 0.9517596
• Log P: 2.9896286
• 摩尔折射率: 113.289 cm^3
• 极化性: 39.58777 Å^3
• 极化表面积: 69.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.98
• LOG S: -3.43
• 极化表面积: 69.43 Å^2
• 可自由旋转的化学键: 7