N-[1-(1H-imidazol-1-yl)butan-2-yl]-1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase编号: 379840
• 分子式: C13H19N5O2
• 平均质量: 277.32226
• 单一同位素质量: 277.15387487
• SMILES: N1=C(C(=O)NC(Cn2cncc2)CC)CCC(=O)N1C
• Canonical SMILES: CCC(NC(=O)C1=NN(C(=O)CC1)C)Cn1cncc1
• InChI: InChI=1S/C13H19N5O2/c1-3-10(8-18-7-6-14-9-18)15-13(20)11-4-5-12(19)17(2)16-11/h6-7,9-10H,3-5,8H2,1-2H3,(H,15,20)
• InChIKey: AIKYRIQGMTZAOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-imidazol-1-yl)butan-2-yl]-1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: N-[1-(imidazol-1-yl)butan-2-yl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
• 别名: N-[1-(1H-imidazol-1-ylmethyl)propyl]-1-methyl-6-oxo-1,4,5,6-tetrahydro-3-pyridazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.739069
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.50773627
• LogD (pH = 7.4): -0.043367613
• Log P: 0.023728412
• 摩尔折射率: 73.6612 cm^3
• 极化性: 28.02734 Å^3
• 极化表面积: 79.59 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: 1
• Log P: 0.63
• LOG S: -2.9
• 极化表面积: 79.59 Å^2
• 可自由旋转的化学键: 4