N-({1-[(3-methyl-1H-pyrazol-5-yl)methyl]piperidin-3-yl}methyl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase编号: 566647
• 分子式: C16H24N6O2
• 平均质量: 332.40076
• 单一同位素质量: 332.19607404
• SMILES: N1=C(C(=O)NCC2CN(Cc3[nH]nc(c3)C)CCC2)CCC(=O)N1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)NCC1CCCN(C1)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C16H24N6O2/c1-11-7-13(19-18-11)10-22-6-2-3-12(9-22)8-17-16(24)14-4-5-15(23)21-20-14/h7,12H,2-6,8-10H2,1H3,(H,17,24)(H,18,19)(H,21,23)
• InChIKey: VFKWRYAXNPWVKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3-methyl-1H-pyrazol-5-yl)methyl]piperidin-3-yl}methyl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: N-({1-[(5-methyl-2H-pyrazol-3-yl)methyl]piperidin-3-yl}methyl)-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
• 别名: N-({1-[(3-methyl-1H-pyrazol-5-yl)methyl]piperidin-3-yl}methyl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.642531
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.6979356
• LogD (pH = 7.4): -0.970836
• Log P: -0.43697998
• 摩尔折射率: 90.8205 cm^3
• 极化性: 34.25154 Å^3
• 极化表面积: 102.48 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: 3
• Log P: -1.46
• LOG S: -1.69
• 极化表面积: 102.48 Å^2
• 可自由旋转的化学键: 5