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

• ChemBase编号: 627498
• 分子式: C17H25N7O
• 平均质量: 343.4267
• 单一同位素质量: 343.21205846
• SMILES: n1(c(nnc1C1CCN(C(=O)c2nnccc2)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1cccnn1)CN(C)C
• InChI: InChI=1S/C17H25N7O/c1-4-24-15(12-22(2)3)20-21-16(24)13-7-10-23(11-8-13)17(25)14-6-5-9-18-19-14/h5-6,9,13H,4,7-8,10-12H2,1-3H3
• InChIKey: OVCHRSSUOMKDKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-ethyl-5-[1-(pyridazine-3-carbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({4-ethyl-5-[1-(pyridazine-3-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: ({4-ethyl-5-[1-(pyridazin-3-ylcarbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.6660557
• LogD (pH = 7.4): -0.68227375
• Log P: -0.6314613
• 摩尔折射率: 99.1871 cm^3
• 极化性: 36.06821 Å^3
• 极化表面积: 80.04 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: 6
• 质子供体: 0
• Log P: -1.18
• LOG S: -2.01
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 5