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

• ChemBase编号: 409215
• 分子式: C20H33N7O
• 平均质量: 387.52232
• 单一同位素质量: 387.27465871
• SMILES: n1(c(nnc1C1CCN(C(=O)CCc2n[nH]c(c2C)C)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)CCc1n[nH]c(c1C)C)CN(C)C
• InChI: InChI=1S/C20H33N7O/c1-6-27-18(13-25(4)5)23-24-20(27)16-9-11-26(12-10-16)19(28)8-7-17-14(2)15(3)21-22-17/h16H,6-13H2,1-5H3,(H,21,22)
• InChIKey: SVAVGZDENOHORS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.737235
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.53888434
• LogD (pH = 7.4): 0.44513205
• Log P: 0.49594742
• 摩尔折射率: 113.9596 cm^3
• 极化性: 42.063644 Å^3
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.4
• LOG S: -3.22
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 7