2-[4-(5-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]-6-methylpyridine-3-carbonitrile

• ChemBase编号: 565749
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: n1(c(nnc1C1CCN(c2c(C#N)ccc(n2)C)CC1)CN(CCO)C)C
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)c1nc(C)ccc1C#N)C
• InChI: InChI=1S/C19H27N7O/c1-14-4-5-16(12-20)18(21-14)26-8-6-15(7-9-26)19-23-22-17(25(19)3)13-24(2)10-11-27/h4-5,15,27H,6-11,13H2,1-3H3
• InChIKey: QCXLAYAXDHJDBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(5-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]-6-methylpyridine-3-carbonitrile
• IUPAC传统名: 2-[4-(5-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-6-methylpyridine-3-carbonitrile
• 别名: 2-[4-(5-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]-6-methylnicotinonitrile

理论计算性质

JChem

• Acid pKa: 15.593013
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.6294721
• LogD (pH = 7.4): 0.26792827
• Log P: 0.30752364
• 摩尔折射率: 107.4229 cm^3
• 极化性: 39.382908 Å^3
• 极化表面积: 94.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.08
• 极化表面积: 94.1 Å^2
• 可自由旋转的化学键: 6