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

• ChemBase编号: 743104
• 分子式: C17H21N7
• 平均质量: 323.39554
• 单一同位素质量: 323.18584371
• SMILES: c1(c(nn(c1)CC=C)C)CN1CCN(c2c(C#N)nccn2)CC1
• Canonical SMILES: C=CCn1cc(c(n1)C)CN1CCN(CC1)c1nccnc1C#N
• InChI: InChI=1S/C17H21N7/c1-3-6-24-13-15(14(2)21-24)12-22-7-9-23(10-8-22)17-16(11-18)19-4-5-20-17/h3-5,13H,1,6-10,12H2,2H3
• InChIKey: LERVMQKOMQJMRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.17163257
• LogD (pH = 7.4): 1.2741876
• Log P: 1.3444216
• 摩尔折射率: 105.1562 cm^3
• 极化性: 34.965523 Å^3
• 极化表面积: 73.87 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: 5
• 质子供体: 0
• Log P: 0.42
• LOG S: -1.17
• 极化表面积: 73.87 Å^2
• 可自由旋转的化学键: 5