3-{[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino}pyrazine-2-carbonitrile

• ChemBase编号: 403217
• 分子式: C13H14N6
• 平均质量: 254.29046
• 单一同位素质量: 254.12799448
• SMILES: c1([nH]nc(c1)CN(c1c(C#N)nccn1)C)C1CC1
• Canonical SMILES: N#Cc1nccnc1N(Cc1n[nH]c(c1)C1CC1)C
• InChI: InChI=1S/C13H14N6/c1-19(13-12(7-14)15-4-5-16-13)8-10-6-11(18-17-10)9-2-3-9/h4-6,9H,2-3,8H2,1H3,(H,17,18)
• InChIKey: DEJIPPXXUJSNRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino}pyrazine-2-carbonitrile
• IUPAC传统名: 3-{[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino}pyrazine-2-carbonitrile
• 别名: 3-[[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino]-2-pyrazinecarbonitrile

理论计算性质

JChem

• Acid pKa: 14.068509
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.215687
• LogD (pH = 7.4): 1.2158068
• Log P: 1.2158085
• 摩尔折射率: 71.9568 cm^3
• 极化性: 26.329966 Å^3
• 极化表面积: 81.49 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: 1
• Log P: 0.88
• LOG S: -2.07
• 极化表面积: 81.49 Å^2
• 可自由旋转的化学键: 4