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

• ChemBase编号: 476414
• 分子式: C19H29N7O2
• 平均质量: 387.47926
• 单一同位素质量: 387.2382732
• SMILES: c1(C(=O)N2CCC(c3n(c(nn3)CN3CCOCC3)C)CC2)c(nn(c1)C)C
• Canonical SMILES: O=C(c1cn(nc1C)C)N1CCC(CC1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C19H29N7O2/c1-14-16(12-23(2)22-14)19(27)26-6-4-15(5-7-26)18-21-20-17(24(18)3)13-25-8-10-28-11-9-25/h12,15H,4-11,13H2,1-3H3
• InChIKey: BGJFDVKEJVDVCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({5-[1-(1,3-dimethyl-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-(1,3-dimethylpyrazole-4-carbonyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)morpholine
• 别名: 4-[(5-{1-[(1,3-dimethyl-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): -0.90266055
• LogD (pH = 7.4): -0.83685404
• Log P: -0.83594745
• 摩尔折射率: 119.6735 cm^3
• 极化性: 40.014206 Å^3
• 极化表面积: 81.31 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: 0
• Log P: -0.89
• LOG S: -2.58
• 极化表面积: 81.31 Å^2
• 可自由旋转的化学键: 4