1-(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-4-(1H-pyrazol-4-yl)butan-1-one

• ChemBase编号: 825970
• 分子式: C19H31N7O
• 平均质量: 373.49574
• 单一同位素质量: 373.25900865
• SMILES: n1(c(nnc1C1CCN(C(=O)CCCc2c[nH]nc2)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)CCCc1c[nH]nc1)CN(C)C
• InChI: InChI=1S/C19H31N7O/c1-4-26-17(14-24(2)3)22-23-19(26)16-8-10-25(11-9-16)18(27)7-5-6-15-12-20-21-13-15/h12-13,16H,4-11,14H2,1-3H3,(H,20,21)
• InChIKey: DNEJHLQHBSBNIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-4-(1H-pyrazol-4-yl)butan-1-one
• IUPAC传统名: 1-(4-{5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl}piperidin-1-yl)-4-(1H-pyrazol-4-yl)butan-1-one
• 别名: 1-(4-ethyl-5-{1-[4-(1H-pyrazol-4-yl)butanoyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)-N,N-dimethylmethanamine

理论计算性质

JChem

• Acid pKa: 14.3182
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6811192
• LogD (pH = 7.4): 0.3028032
• Log P: 0.3536174
• 摩尔折射率: 108.7935 cm^3
• 极化性: 40.379276 Å^3
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.67
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 8