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

• ChemBase编号: 539097
• 分子式: C17H27N7O2
• 平均质量: 361.44198
• 单一同位素质量: 361.22262314
• SMILES: n1(c(nnc1C1CCN(C(=O)Cn2nccc2)CC1)CN(CCO)C)C
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)C(=O)Cn1cccn1)C
• InChI: InChI=1S/C17H27N7O2/c1-21(10-11-25)12-15-19-20-17(22(15)2)14-4-8-23(9-5-14)16(26)13-24-7-3-6-18-24/h3,6-7,14,25H,4-5,8-13H2,1-2H3
• InChIKey: ZWVGEKYSMBLMMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(5-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[4-(5-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(pyrazol-1-yl)ethanone
• 别名: 2-[methyl({4-methyl-5-[1-(1H-pyrazol-1-ylacetyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.593013
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.4931495
• LogD (pH = 7.4): -1.6526978
• Log P: -1.6185188
• 摩尔折射率: 111.1282 cm^3
• 极化性: 37.353725 Å^3
• 极化表面积: 92.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.37
• LOG S: -2.83
• 极化表面积: 92.31 Å^2
• 可自由旋转的化学键: 7