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

• ChemBase编号: 533092
• 分子式: C19H31N7O
• 平均质量: 373.49574
• 单一同位素质量: 373.25900865
• SMILES: n1(c(nnc1CN1CCOCC1)C1CN(Cc2c(nn(c2)C)C)CCC1)C
• Canonical SMILES: Cn1nc(c(c1)CN1CCCC(C1)c1nnc(n1C)CN1CCOCC1)C
• InChI: InChI=1S/C19H31N7O/c1-15-17(11-23(2)22-15)13-26-6-4-5-16(12-26)19-21-20-18(24(19)3)14-25-7-9-27-10-8-25/h11,16H,4-10,12-14H2,1-3H3
• InChIKey: RJSDQDGEGZXYBD-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-3-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-3-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-3-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]morpholine

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子供体: 0
• LogD (pH = 5.5): -2.962705
• LogD (pH = 7.4): -1.1387413
• Log P: -0.036635675
• 摩尔折射率: 119.1904 cm^3
• 极化性: 40.41998 Å^3
• 极化表面积: 64.24 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.11
• LOG S: -2.32
• 极化表面积: 64.24 Å^2
• 可自由旋转的化学键: 5