5,6-dimethyl-2-{2-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 853405
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(nc2c(n1C)cccc2)C1N(C(=O)Cn2nc(c(cc2=O)C)C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1nc2c(n1C)cccc2)Cn1nc(C)c(cc1=O)C
• InChI: InChI=1S/C20H23N5O2/c1-13-11-18(26)25(22-14(13)2)12-19(27)24-10-6-9-17(24)20-21-15-7-4-5-8-16(15)23(20)3/h4-5,7-8,11,17H,6,9-10,12H2,1-3H3
• InChIKey: SSZUAGYHBNQWQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-2-{2-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5,6-dimethyl-2-{2-[2-(1-methyl-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl}pyridazin-3-one
• 别名: 5,6-dimethyl-2-{2-[2-(1-methyl-1H-benzimidazol-2-yl)-1-pyrrolidinyl]-2-oxoethyl}-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 15.508984
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.286187
• LogD (pH = 7.4): 1.3649384
• Log P: 1.3660493
• 摩尔折射率: 102.4245 cm^3
• 极化性: 39.945213 Å^3
• 极化表面积: 70.8 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: 1.18
• LOG S: -2.87
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 3