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

• ChemBase编号: 351868
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: N1=C(C(=O)N2CCC(c3cc(n[nH]3)C(C)C)CC2)CCC(=O)N1C
• Canonical SMILES: CC(c1cc([nH]n1)C1CCN(CC1)C(=O)C1=NN(C(=O)CC1)C)C
• InChI: InChI=1S/C17H25N5O2/c1-11(2)14-10-15(19-18-14)12-6-8-22(9-7-12)17(24)13-4-5-16(23)21(3)20-13/h10-12H,4-9H2,1-3H3,(H,18,19)
• InChIKey: MTLCYZFHVMDJIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 6-[4-(5-isopropyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]-2-methyl-4,5-dihydropyridazin-3-one
• 别名: 6-{[4-(3-isopropyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-2-methyl-4,5-dihydropyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 14.736057
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1928995
• LogD (pH = 7.4): 1.193683
• Log P: 1.193693
• 摩尔折射率: 91.895 cm^3
• 极化性: 34.55629 Å^3
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.8
• LOG S: -2.24
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 3