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

• ChemBase编号: 505331
• 分子式: C17H25N7O2
• 平均质量: 359.4261
• 单一同位素质量: 359.20697308
• SMILES: n1(c(nnc1CN1CCOCC1)C1CN(C(=O)c2n[nH]cc2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)C(=O)c1n[nH]cc1)CN1CCOCC1
• InChI: InChI=1S/C17H25N7O2/c1-22-15(12-23-7-9-26-10-8-23)20-21-16(22)13-3-2-6-24(11-13)17(25)14-4-5-18-19-14/h4-5,13H,2-3,6-12H2,1H3,(H,18,19)
• InChIKey: SMZKJLACHXQDEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.319492
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.61564314
• LogD (pH = 7.4): -0.5506568
• Log P: -0.54923594
• 摩尔折射率: 99.34 cm^3
• 极化性: 36.50869 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: -1.77
• LOG S: -1.62
• 极化表面积: 92.17 Å^2
• 可自由旋转的化学键: 4