1-(4-fluorophenyl)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}cyclopropane-1-carboxamide

• ChemBase编号: 840979
• 分子式: C20H23FN4O2
• 平均质量: 370.4206232
• 单一同位素质量: 370.18050422
• SMILES: C1(CC1)(C(=O)NCC1CN(c2cc(=O)n(nc2)C)CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1)C(=O)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C20H23FN4O2/c1-24-18(26)10-17(12-23-24)25-9-6-14(13-25)11-22-19(27)20(7-8-20)15-2-4-16(21)5-3-15/h2-5,10,12,14H,6-9,11,13H2,1H3,(H,22,27)
• InChIKey: DOQKBWSCTUVPTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-fluorophenyl)-N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}cyclopropane-1-carboxamide
• 别名: 1-(4-fluorophenyl)-N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.865069
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.302255
• LogD (pH = 7.4): 1.302256
• Log P: 1.3022561
• 摩尔折射率: 101.7072 cm^3
• 极化性: 37.66004 Å^3
• 极化表面积: 65.01 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: 3
• 质子供体: 1
• Log P: 0.45
• LOG S: -2.29
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5