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

• ChemBase编号: 352056
• 分子式: C19H31N7O
• 平均质量: 373.49574
• 单一同位素质量: 373.25900865
• SMILES: n1(c(nnc1C1CCN(Cc2c(nn(c2)C)C)CC1)CN1CCOCC1)C
• Canonical SMILES: Cn1nc(c(c1)CN1CCC(CC1)c1nnc(n1C)CN1CCOCC1)C
• InChI: InChI=1S/C19H31N7O/c1-15-17(12-23(2)22-15)13-25-6-4-16(5-7-25)19-21-20-18(24(19)3)14-26-8-10-27-11-9-26/h12,16H,4-11,13-14H2,1-3H3
• InChIKey: UOPJGBAKXAPWIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-{1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]morpholine
• IUPAC传统名: 4-[(5-{1-[(1,3-dimethylpyrazol-4-yl)methyl]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)methyl]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): -2.9316986
• LogD (pH = 7.4): -1.0868024
• Log P: -0.19254313
• 摩尔折射率: 119.3444 cm^3
• 极化性: 40.420277 Å^3
• 极化表面积: 64.24 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: 0.01
• LOG S: -2.23
• 极化表面积: 64.24 Å^2
• 可自由旋转的化学键: 5