2-{2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl}-5-(piperidin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 768203
• 分子式: C23H31N5O2
• 平均质量: 409.52454
• 单一同位素质量: 409.24777526
• SMILES: n1(c(=O)cc(cn1)N1CCCCC1)CC(=O)N1CCN(c2c(C)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)c1ccccc1C)Cn1ncc(cc1=O)N1CCCCC1
• InChI: InChI=1S/C23H31N5O2/c1-19-8-3-4-9-21(19)26-12-7-13-27(15-14-26)23(30)18-28-22(29)16-20(17-24-28)25-10-5-2-6-11-25/h3-4,8-9,16-17H,2,5-7,10-15,18H2,1H3
• InChIKey: RSGDLYHPBOKSJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl}-5-(piperidin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-{2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl}-5-(piperidin-1-yl)pyridazin-3-one
• 别名: 2-{2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl}-5-(1-piperidinyl)-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 15.602988
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7557901
• LogD (pH = 7.4): 1.880854
• Log P: 1.8827063
• 摩尔折射率: 120.8492 cm^3
• 极化性: 44.555225 Å^3
• 极化表面积: 59.46 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: 3
• 质子供体: 0
• Log P: 1.13
• LOG S: -3.15
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4