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

• ChemBase编号: 496093
• 分子式: C16H24ClN7O
• 平均质量: 365.86106
• 单一同位素质量: 365.1730861
• SMILES: n1(c(nnc1CN(C)C)C1CN(C(=O)Cn2ncc(c2)Cl)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)C(=O)Cn1ncc(c1)Cl)C
• InChI: InChI=1S/C16H24ClN7O/c1-21(2)10-14-19-20-16(22(14)3)12-5-4-6-23(8-12)15(25)11-24-9-13(17)7-18-24/h7,9,12H,4-6,8,10-11H2,1-3H3
• InChIKey: KJAMRDRBQUSDMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-1H-pyrazol-1-yl)-1-(3-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(4-chloropyrazol-1-yl)-1-(3-{5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl}piperidin-1-yl)ethanone
• 别名: 1-(5-{1-[(4-chloro-1H-pyrazol-1-yl)acetyl]piperidin-3-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): -1.2061304
• LogD (pH = 7.4): -0.21965182
• Log P: -0.16846466
• 摩尔折射率: 109.4867 cm^3
• 极化性: 36.808815 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: 0.71
• LOG S: -2.47
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 5