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

• ChemBase编号: 319612
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: n1(c(nnc1C1CCN(c2nccc(C#N)c2)CC1)CN(CCO)C)C
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)c1nccc(c1)C#N)C
• InChI: InChI=1S/C18H25N7O/c1-23(9-10-26)13-17-21-22-18(24(17)2)15-4-7-25(8-5-15)16-11-14(12-19)3-6-20-16/h3,6,11,15,26H,4-5,7-10,13H2,1-2H3
• InChIKey: XBRZMJBTLHHLPF-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]pyridine-4-carbonitrile
• IUPAC传统名: 2-[4-(5-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-4-carbonitrile
• 别名: 2-[4-(5-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]isonicotinonitrile

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): -0.756158
• LogD (pH = 7.4): 0.13661744
• Log P: 0.17615347
• 摩尔折射率: 102.8314 cm^3
• 极化性: 37.61897 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: 0.36
• LOG S: -1.36
• 极化表面积: 94.1 Å^2
• 可自由旋转的化学键: 6