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

• ChemBase编号: 537569
• 分子式: C21H27FN4O2
• 平均质量: 386.4630832
• 单一同位素质量: 386.21180434
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1CC(N(Cc2ccc(F)cc2)CCC1)C(C)C
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1C(C)C)C(=O)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C21H27FN4O2/c1-15(2)19-14-26(21(28)18-9-10-20(27)24(3)23-18)12-4-11-25(19)13-16-5-7-17(22)8-6-16/h5-10,15,19H,4,11-14H2,1-3H3
• InChIKey: WJCGZRSFQYLMOO-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-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-{4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepane-1-carbonyl}-2-methylpyridazin-3-one
• 别名: 6-{[4-(4-fluorobenzyl)-3-isopropyl-1,4-diazepan-1-yl]carbonyl}-2-methylpyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.007058451
• LogD (pH = 7.4): 1.7668428
• Log P: 2.6051068
• 摩尔折射率: 107.9035 cm^3
• 极化性: 40.593098 Å^3
• 极化表面积: 56.22 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: 0
• Log P: 1.34
• LOG S: -3.16
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4