6-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepane-1-carbonyl}-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 356572
• 分子式: C20H27FN4O2
• 平均质量: 374.4523832
• 单一同位素质量: 374.21180434
• SMILES: N1(C(=O)C2=NNC(=O)CC2)CC(N(Cc2ccc(F)cc2)CCC1)C(C)C
• Canonical SMILES: O=C1CCC(=NN1)C(=O)N1CCCN(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H27FN4O2/c1-14(2)18-13-25(20(27)17-8-9-19(26)23-22-17)11-3-10-24(18)12-15-4-6-16(21)7-5-15/h4-7,14,18H,3,8-13H2,1-2H3,(H,23,26)
• InChIKey: TZKITRKZKZOLEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepane-1-carbonyl}-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 6-{4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepane-1-carbonyl}-4,5-dihydro-2H-pyridazin-3-one
• 别名: 6-{[4-(4-fluorobenzyl)-3-isopropyl-1,4-diazepan-1-yl]carbonyl}-4,5-dihydropyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 11.642419
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.33036318
• LogD (pH = 7.4): 1.4428174
• Log P: 2.2560287
• 摩尔折射率: 101.9368 cm^3
• 极化性: 39.002945 Å^3
• 极化表面积: 65.01 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: 4
• 质子供体: 1
• Log P: 0.64
• LOG S: -2.48
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 4