N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N,1-dimethyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase编号: 693792
• 分子式: C14H19N5O2
• 平均质量: 289.33296
• 单一同位素质量: 289.15387487
• SMILES: N1=C(C(=O)N(Cc2n[nH]c(c2)C2CC2)C)CCC(=O)N1C
• Canonical SMILES: CN(C(=O)C1=NN(C(=O)CC1)C)Cc1cc([nH]n1)C1CC1
• InChI: InChI=1S/C14H19N5O2/c1-18(8-10-7-12(16-15-10)9-3-4-9)14(21)11-5-6-13(20)19(2)17-11/h7,9H,3-6,8H2,1-2H3,(H,15,16)
• InChIKey: XBWUNGUJVQRNKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N,1-dimethyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N,1-dimethyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
• 别名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N,1-dimethyl-6-oxo-1,4,5,6-tetrahydro-3-pyridazinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.067912
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.1347186
• LogD (pH = 7.4): 0.13483816
• Log P: 0.13483979
• 摩尔折射率: 77.7955 cm^3
• 极化性: 29.059042 Å^3
• 极化表面积: 81.66 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: 4
• 质子供体: 1
• Log P: 1.01
• LOG S: -3.25
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 4