3-[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]pyrazine-2-carbonitrile

• ChemBase编号: 860665
• 分子式: C14H16N6
• 平均质量: 268.31704
• 单一同位素质量: 268.14364454
• SMILES: c1(n[nH]c2c1CCCC2)CN(c1c(C#N)nccn1)C
• Canonical SMILES: N#Cc1nccnc1N(Cc1n[nH]c2c1CCCC2)C
• InChI: InChI=1S/C14H16N6/c1-20(14-12(8-15)16-6-7-17-14)9-13-10-4-2-3-5-11(10)18-19-13/h6-7H,2-5,9H2,1H3,(H,18,19)
• InChIKey: OCJMMBJINGTUBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]pyrazine-2-carbonitrile
• IUPAC传统名: 3-[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]pyrazine-2-carbonitrile
• 别名: 3-[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]-2-pyrazinecarbonitrile

理论计算性质

Provided by Chembridge

• 极化表面积: 81.49 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.52

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 15.421282
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8087136
• LogD (pH = 7.4): 1.8088243
• Log P: 1.8088257
• 摩尔折射率: 77.1274 cm^3
• 极化性: 28.09037 Å^3
• 极化表面积: 81.49 Å^2