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

• ChemBase编号: 547855
• 分子式: C18H22N6
• 平均质量: 322.40748
• 单一同位素质量: 322.19059473
• SMILES: c1(c(nn(c1)CC=C)C)CN1CCN(c2c(C#N)cccn2)CC1
• Canonical SMILES: C=CCn1nc(c(c1)CN1CCN(CC1)c1ncccc1C#N)C
• InChI: InChI=1S/C18H22N6/c1-3-7-24-14-17(15(2)21-24)13-22-8-10-23(11-9-22)18-16(12-19)5-4-6-20-18/h3-6,14H,1,7-11,13H2,2H3
• InChIKey: PHUYUPRPAKGCPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8209715
• LogD (pH = 7.4): 2.070926
• Log P: 2.1762438
• 摩尔折射率: 107.6851 cm^3
• 极化性: 35.850563 Å^3
• 极化表面积: 60.98 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: 4
• 质子供体: 0
• Log P: 1.1
• LOG S: -1.75
• 极化表面积: 60.98 Å^2
• 可自由旋转的化学键: 5