2-{4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}pyridine-3-carbonitrile

• ChemBase编号: 660398
• 分子式: C18H24N6
• 平均质量: 324.42336
• 单一同位素质量: 324.2062448
• SMILES: c1(c(n(nc1)CCC)C)CN1CCN(c2c(C#N)cccn2)CC1
• Canonical SMILES: CCCn1ncc(c1C)CN1CCN(CC1)c1ncccc1C#N
• InChI: InChI=1S/C18H24N6/c1-3-7-24-15(2)17(13-21-24)14-22-8-10-23(11-9-22)18-16(12-19)5-4-6-20-18/h4-6,13H,3,7-11,14H2,1-2H3
• InChIKey: DIIVSUIDHQNDMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 2-{4-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperazin-1-yl}pyridine-3-carbonitrile
• 别名: 2-{4-[(5-methyl-1-propyl-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): 1.0307744
• LogD (pH = 7.4): 2.285706
• Log P: 2.3925154
• 摩尔折射率: 108.3532 cm^3
• 极化性: 36.012894 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: 1.39
• LOG S: -2.01
• 极化表面积: 60.98 Å^2
• 可自由旋转的化学键: 5