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

• ChemBase编号: 385927
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: c1(N2CCN(C(=O)CCc3n(ncc3)C)CC2)c(C#N)cccn1
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC1)C(=O)CCc1ccnn1C
• InChI: InChI=1S/C17H20N6O/c1-21-15(6-8-20-21)4-5-16(24)22-9-11-23(12-10-22)17-14(13-18)3-2-7-19-17/h2-3,6-8H,4-5,9-12H2,1H3
• InChIKey: NCGNFWYJWUFBNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-(1-methyl-1H-pyrazol-5-yl)propanoyl]piperazin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 2-{4-[3-(2-methylpyrazol-3-yl)propanoyl]piperazin-1-yl}pyridine-3-carbonitrile
• 别名: 2-{4-[3-(1-methyl-1H-pyrazol-5-yl)propanoyl]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): 0.85804987
• LogD (pH = 7.4): 0.85903454
• Log P: 0.8590471
• 摩尔折射率: 102.9439 cm^3
• 极化性: 33.95269 Å^3
• 极化表面积: 78.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.16
• LOG S: -3.28
• 极化表面积: 78.05 Å^2
• 可自由旋转的化学键: 4