2-methyl-4-(4-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)quinoline

• ChemBase编号: 520398
• 分子式: C22H27N5
• 平均质量: 361.48328
• 单一同位素质量: 361.22664589
• SMILES: c1(c(nn(c1)CC=C)C)CN1CCN(c2c3c(nc(c2)C)cccc3)CC1
• Canonical SMILES: C=CCn1nc(c(c1)CN1CCN(CC1)c1cc(C)nc2c1cccc2)C
• InChI: InChI=1S/C22H27N5/c1-4-9-27-16-19(18(3)24-27)15-25-10-12-26(13-11-25)22-14-17(2)23-21-8-6-5-7-20(21)22/h4-8,14,16H,1,9-13,15H2,2-3H3
• InChIKey: VDUZTMUKNJGAKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(4-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)quinoline
• IUPAC传统名: 2-methyl-4-(4-{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}piperazin-1-yl)quinoline
• 别名: 4-{4-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}-2-methylquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5439352
• LogD (pH = 7.4): 1.6933814
• Log P: 3.2323873
• 摩尔折射率: 122.3197 cm^3
• 极化性: 43.34643 Å^3
• 极化表面积: 37.19 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: 0
• Log P: 3.36
• LOG S: -3.69
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5