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

• ChemBase编号: 527669
• 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)c2cn(nc2)CC)CC1)CN1CCOCC1)C
• Canonical SMILES: CCn1ncc(c1)C(=O)N1CCC(CC1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C19H29N7O2/c1-3-26-13-16(12-20-26)19(27)25-6-4-15(5-7-25)18-22-21-17(23(18)2)14-24-8-10-28-11-9-24/h12-13,15H,3-11,14H2,1-2H3
• InChIKey: RLAGIJLCZHRKRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.6770912
• LogD (pH = 7.4): -0.6114146
• Log P: -0.6105097
• 摩尔折射率: 119.8306 cm^3
• 极化性: 40.09141 Å^3
• 极化表面积: 81.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.82
• LOG S: -2.63
• 极化表面积: 81.31 Å^2
• 可自由旋转的化学键: 5