4-({4-methyl-5-[1-(1H-pyrazole-3-carbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)morpholine

• ChemBase编号: 705235
• 分子式: C17H25N7O2
• 平均质量: 359.4261
• 单一同位素质量: 359.20697308
• SMILES: n1(c(nnc1C1CCN(C(=O)c2n[nH]cc2)CC1)CN1CCOCC1)C
• Canonical SMILES: O=C(c1cc[nH]n1)N1CCC(CC1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C17H25N7O2/c1-22-15(12-23-8-10-26-11-9-23)20-21-16(22)13-3-6-24(7-4-13)17(25)14-2-5-18-19-14/h2,5,13H,3-4,6-12H2,1H3,(H,18,19)
• InChIKey: CXHKQMXDNGWXEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-methyl-5-[1-(1H-pyrazole-3-carbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)morpholine
• IUPAC传统名: 4-({4-methyl-5-[1-(1H-pyrazole-3-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)morpholine
• 别名: 4-({4-methyl-5-[1-(1H-pyrazol-3-ylcarbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)morpholine

理论计算性质

JChem

• Acid pKa: 10.322465
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.77172035
• LogD (pH = 7.4): -0.7065632
• Log P: -0.7051434
• 摩尔折射率: 99.494 cm^3
• 极化性: 36.508766 Å^3
• 极化表面积: 92.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.82
• LOG S: -1.58
• 极化表面积: 92.17 Å^2
• 可自由旋转的化学键: 4