N-({1-[(3-ethenylphenyl)methyl]pyrrolidin-3-yl}methyl)-6-oxo-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 792479
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: n1c(C(=O)NCC2CN(Cc3cc(C=C)ccc3)CC2)ccc(=O)[nH]1
• Canonical SMILES: C=Cc1cccc(c1)CN1CCC(C1)CNC(=O)c1ccc(=O)[nH]n1
• InChI: InChI=1S/C19H22N4O2/c1-2-14-4-3-5-15(10-14)12-23-9-8-16(13-23)11-20-19(25)17-6-7-18(24)22-21-17/h2-7,10,16H,1,8-9,11-13H2,(H,20,25)(H,22,24)
• InChIKey: ZZLNTIXZMWDPPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3-ethenylphenyl)methyl]pyrrolidin-3-yl}methyl)-6-oxo-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: N-({1-[(3-ethenylphenyl)methyl]pyrrolidin-3-yl}methyl)-6-oxo-1H-pyridazine-3-carboxamide
• 别名: 6-oxo-N-{[1-(3-vinylbenzyl)pyrrolidin-3-yl]methyl}-1,6-dihydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.789016
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6057272
• LogD (pH = 7.4): -0.04398027
• Log P: 1.2232858
• 摩尔折射率: 98.8194 cm^3
• 极化性: 37.06751 Å^3
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.01
• LOG S: -2.53
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6