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

• ChemBase编号: 549353
• 分子式: C19H29N7O2
• 平均质量: 387.47926
• 单一同位素质量: 387.2382732
• SMILES: n1(c(nnc1C1CCN(C(=O)CCc2nccnc2)CC1)CN(CCO)C)C
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)C(=O)CCc1cnccn1)C
• InChI: InChI=1S/C19H29N7O2/c1-24(11-12-27)14-17-22-23-19(25(17)2)15-5-9-26(10-6-15)18(28)4-3-16-13-20-7-8-21-16/h7-8,13,15,27H,3-6,9-12,14H2,1-2H3
• InChIKey: SPUNBTCUUCWKEM-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]-3-(pyrazin-2-yl)propan-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]-3-(pyrazin-2-yl)propan-1-one
• 别名: 2-[methyl({4-methyl-5-[1-(3-pyrazin-2-ylpropanoyl)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: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.877997
• LogD (pH = 7.4): -2.0376518
• Log P: -2.003474
• 摩尔折射率: 107.3112 cm^3
• 极化性: 40.579906 Å^3
• 极化表面积: 100.27 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.73
• LOG S: -2.71
• 极化表面积: 100.27 Å^2
• 可自由旋转的化学键: 8