1-{2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]acetyl}piperidine-3-carbonitrile

• ChemBase编号: 581339
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: n1(c(=O)cc(cn1)N1CCCC1)CC(=O)N1CC(C#N)CCC1
• Canonical SMILES: N#CC1CCCN(C1)C(=O)Cn1ncc(cc1=O)N1CCCC1
• InChI: InChI=1S/C16H21N5O2/c17-9-13-4-3-7-20(11-13)16(23)12-21-15(22)8-14(10-18-21)19-5-1-2-6-19/h8,10,13H,1-7,11-12H2
• InChIKey: DSYNULQWDOUWLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]acetyl}piperidine-3-carbonitrile
• IUPAC传统名: 1-{2-[6-oxo-4-(pyrrolidin-1-yl)pyridazin-1-yl]acetyl}piperidine-3-carbonitrile
• 别名: 1-{[6-oxo-4-(1-pyrrolidinyl)-1(6H)-pyridazinyl]acetyl}-3-piperidinecarbonitrile

理论计算性质

JChem

• Acid pKa: 15.603335
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.58651644
• LogD (pH = 7.4): -0.5865163
• Log P: -0.5865163
• 摩尔折射率: 87.0002 cm^3
• 极化性: 31.95008 Å^3
• 极化表面积: 80.01 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: -1.23
• LOG S: -2.02
• 极化表面积: 82.23 Å^2
• 可自由旋转的化学键: 3