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

• ChemBase编号: 595029
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: n1(nc(cc1C)C)C1CN(C(=O)Cn2c(=O)cc(cn2)N2CCCC2)CC1
• Canonical SMILES: O=C(N1CCC(C1)n1nc(cc1C)C)Cn1ncc(cc1=O)N1CCCC1
• InChI: InChI=1S/C19H26N6O2/c1-14-9-15(2)25(21-14)16-5-8-23(12-16)19(27)13-24-18(26)10-17(11-20-24)22-6-3-4-7-22/h9-11,16H,3-8,12-13H2,1-2H3
• InChIKey: YHOOYAHUMDKDKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl}-5-(pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-{2-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl}-5-(pyrrolidin-1-yl)pyridazin-3-one
• 别名: 2-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl}-5-pyrrolidin-1-ylpyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 15.596583
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.36753783
• LogD (pH = 7.4): -0.36480397
• Log P: -0.364769
• 摩尔折射率: 115.0932 cm^3
• 极化性: 38.3358 Å^3
• 极化表面积: 74.04 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: 0
• Log P: 0.42
• LOG S: -2.26
• 极化表面积: 76.26 Å^2
• 可自由旋转的化学键: 4