5,6-dimethyl-2-(2-oxo-2-{2-[2-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}ethyl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 580658
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: n1(nc(c(cc1=O)C)C)CC(=O)N1C(CCN2CCCC2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCN1CCCC1)Cn1nc(C)c(cc1=O)C
• InChI: InChI=1S/C19H30N4O2/c1-15-13-18(24)23(20-16(15)2)14-19(25)22-11-4-3-7-17(22)8-12-21-9-5-6-10-21/h13,17H,3-12,14H2,1-2H3
• InChIKey: BHANASURTGVNJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-2-(2-oxo-2-{2-[2-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}ethyl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5,6-dimethyl-2-(2-oxo-2-{2-[2-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}ethyl)pyridazin-3-one
• 别名: 5,6-dimethyl-2-(2-oxo-2-{2-[2-(1-pyrrolidinyl)ethyl]-1-piperidinyl}ethyl)-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 15.582508
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.5212562
• LogD (pH = 7.4): -1.1589681
• Log P: 0.8352567
• 摩尔折射率: 99.6291 cm^3
• 极化性: 37.971066 Å^3
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.03
• LOG S: -2.61
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5