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

• ChemBase编号: 783624
• 分子式: C20H25FN4O2
• 平均质量: 372.4365032
• 单一同位素质量: 372.19615428
• SMILES: N1(C(=O)c2n[nH]c(=O)cc2)CC(N(Cc2ccc(F)cc2)CCC1)C(C)C
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1C(C)C)C(=O)c1ccc(=O)[nH]n1
• InChI: InChI=1S/C20H25FN4O2/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/h4-9,14,18H,3,10-13H2,1-2H3,(H,23,26)
• InChIKey: UVTPQZYZUUOQDD-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-dihydropyridazin-3-one
• IUPAC传统名: 6-{4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepane-1-carbonyl}-2H-pyridazin-3-one
• 别名: 6-{[4-(4-fluorobenzyl)-3-isopropyl-1,4-diazepan-1-yl]carbonyl}pyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 9.709192
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2302488
• LogD (pH = 7.4): 1.5418118
• Log P: 2.252215
• 摩尔折射率: 103.0068 cm^3
• 极化性: 38.7572 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: 1.58
• LOG S: -3.27
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4