({5-[1-(4-chloro-1-methyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

• ChemBase编号: 688513
• 分子式: C16H24ClN7O
• 平均质量: 365.86106
• 单一同位素质量: 365.1730861
• SMILES: c1(C(=O)N2CCC(c3n(c(nn3)CN(C)C)C)CC2)n(ncc1Cl)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)C(=O)c1c(Cl)cnn1C)C
• InChI: InChI=1S/C16H24ClN7O/c1-21(2)10-13-19-20-15(22(13)3)11-5-7-24(8-6-11)16(25)14-12(17)9-18-23(14)4/h9,11H,5-8,10H2,1-4H3
• InChIKey: HOWDNPMGYNZXCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({5-[1-(4-chloro-1-methyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({5-[1-(4-chloro-2-methylpyrazole-3-carbonyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: 1-(5-{1-[(4-chloro-1-methyl-1H-pyrazol-5-yl)carbonyl]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): -1.2636662
• LogD (pH = 7.4): -0.27611074
• Log P: -0.2247714
• 摩尔折射率: 110.6898 cm^3
• 极化性: 36.546856 Å^3
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.46
• LOG S: -2.79
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 4