N-(1H-imidazol-2-ylmethyl)-N-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase编号: 767630
• 分子式: C10H13N5O2
• 平均质量: 235.24252
• 单一同位素质量: 235.10692468
• SMILES: N1=C(C(=O)N(Cc2ncc[nH]2)C)CCC(=O)N1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)N(Cc1ncc[nH]1)C
• InChI: InChI=1S/C10H13N5O2/c1-15(6-8-11-4-5-12-8)10(17)7-2-3-9(16)14-13-7/h4-5H,2-3,6H2,1H3,(H,11,12)(H,14,16)
• InChIKey: YPVUMKDAIBDZSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-imidazol-2-ylmethyl)-N-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: N-(1H-imidazol-2-ylmethyl)-N-methyl-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
• 别名: N-(1H-imidazol-2-ylmethyl)-N-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.597546
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7733684
• LogD (pH = 7.4): -1.1678555
• Log P: -1.1431264
• 摩尔折射率: 59.6723 cm^3
• 极化性: 22.543995 Å^3
• 极化表面积: 90.45 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: 2
• Log P: -2.76
• LOG S: 0.13
• 极化表面积: 90.45 Å^2
• 可自由旋转的化学键: 3