2-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethyl]-5-(pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 641949
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: n1(c(=O)cc(cn1)N1CCCC1)CC(=O)N1CCN(C(=O)C)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)C(=O)C)Cn1ncc(cc1=O)N1CCCC1
• InChI: InChI=1S/C17H25N5O3/c1-14(23)19-7-4-8-21(10-9-19)17(25)13-22-16(24)11-15(12-18-22)20-5-2-3-6-20/h11-12H,2-10,13H2,1H3
• InChIKey: CWOHBOHZJHKZJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethyl]-5-(pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethyl]-5-(pyrrolidin-1-yl)pyridazin-3-one
• 别名: 2-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethyl]-5-pyrrolidin-1-ylpyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 15.602973
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7395099
• LogD (pH = 7.4): -1.7395097
• Log P: -1.7395096
• 摩尔折射率: 94.9797 cm^3
• 极化性: 35.173233 Å^3
• 极化表面积: 76.53 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: 0
• Log P: -0.87
• LOG S: -2.3
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 3