(2E)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-3-(pyridin-3-yl)prop-2-enamide

• ChemBase编号: 518790
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1c(N2CC(CNC(=O)/C=C/c3cnccc3)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(/C=C/c1cccnc1)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C18H21N5O2/c1-22-18(25)9-16(12-21-22)23-8-6-15(13-23)11-20-17(24)5-4-14-3-2-7-19-10-14/h2-5,7,9-10,12,15H,6,8,11,13H2,1H3,(H,20,24)/b5-4+
• InChIKey: ILKGOGDPNHIWPY-SNAWJCMRSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-3-(pyridin-3-yl)prop-2-enamide
• IUPAC传统名: (2E)-N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}-3-(pyridin-3-yl)prop-2-enamide
• 别名: (2E)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-3-pyridin-3-ylacrylamide

理论计算性质

JChem

• Acid pKa: 15.477708
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.24442026
• LogD (pH = 7.4): -0.16937028
• Log P: -0.16830084
• 摩尔折射率: 97.7549 cm^3
• 极化性: 35.795105 Å^3
• 极化表面积: 77.9 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: 1
• Log P: 0.21
• LOG S: -3.17
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5