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

• ChemBase编号: 405164
• 分子式: C17H26ClN7O
• 平均质量: 379.88764
• 单一同位素质量: 379.18873617
• SMILES: n1(c(nnc1C1CCN(C(=O)Cn2nc(c(c2)Cl)C)CC1)CN(C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)C(=O)Cn1cc(c(n1)C)Cl)C
• InChI: InChI=1S/C17H26ClN7O/c1-12-14(18)9-25(21-12)11-16(26)24-7-5-13(6-8-24)17-20-19-15(23(17)4)10-22(2)3/h9,13H,5-8,10-11H2,1-4H3
• InChIKey: RRFRPEPQAQWGBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-3-methyl-1H-pyrazol-1-yl)-1-(4-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(4-chloro-3-methylpyrazol-1-yl)-1-(4-{5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl}piperidin-1-yl)ethanone
• 别名: 1-(5-{1-[(4-chloro-3-methyl-1H-pyrazol-1-yl)acetyl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2320343
• LogD (pH = 7.4): -0.24434303
• Log P: -0.19300194
• 摩尔折射率: 114.2322 cm^3
• 极化性: 38.565426 Å^3
• 极化表面积: 72.08 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: 5
• 质子供体: 0
• Log P: 1.13
• LOG S: -2.94
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 5