6-(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidine-1-carbonyl)-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 673541
• 分子式: C17H27N7O2
• 平均质量: 361.44198
• 单一同位素质量: 361.22262314
• SMILES: n1(c(nnc1C1CCN(C(=O)C2=NNC(=O)CC2)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)C1=NNC(=O)CC1)CN(C)C
• InChI: InChI=1S/C17H27N7O2/c1-4-24-14(11-22(2)3)19-21-16(24)12-7-9-23(10-8-12)17(26)13-5-6-15(25)20-18-13/h12H,4-11H2,1-3H3,(H,20,25)
• InChIKey: AXQMJXXVSDUDDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidine-1-carbonyl)-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 6-(4-{5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl}piperidine-1-carbonyl)-4,5-dihydro-2H-pyridazin-3-one
• 别名: 6-[(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)carbonyl]-4,5-dihydropyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 11.642301
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9479964
• LogD (pH = 7.4): -0.9642377
• Log P: -0.91340345
• 摩尔折射率: 99.7008 cm^3
• 极化性: 37.074574 Å^3
• 极化表面积: 95.72 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: 1
• Log P: -2.11
• LOG S: -1.34
• 极化表面积: 95.72 Å^2
• 可自由旋转的化学键: 5