2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-4-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide

• ChemBase编号: 838694
• 分子式: C15H19N5O3
• 平均质量: 317.34306
• 单一同位素质量: 317.14878949
• SMILES: c1(n[nH]c2c1CCCC2)CN(C(=O)Cc1c(=O)[nH][nH]c(=O)c1)C
• Canonical SMILES: O=C(N(Cc1n[nH]c2c1CCCC2)C)Cc1cc(=O)[nH][nH]c1=O
• InChI: InChI=1S/C15H19N5O3/c1-20(8-12-10-4-2-3-5-11(10)16-17-12)14(22)7-9-6-13(21)18-19-15(9)23/h6H,2-5,7-8H2,1H3,(H,16,17)(H,18,21)(H,19,23)
• InChIKey: IMSXUBAPNMUBSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-4-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide
• IUPAC传统名: 2-(3,6-dioxo-1,2-dihydropyridazin-4-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide
• 别名: 2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-4-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.919167
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.7273235
• LogD (pH = 7.4): -0.7283605
• Log P: -0.7271968
• 摩尔折射率: 84.182 cm^3
• 极化性: 31.099808 Å^3
• 极化表面积: 107.19 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: 3
• Log P: 0.35
• LOG S: -3.12
• 极化表面积: 114.71 Å^2
• 可自由旋转的化学键: 4