3-(2-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}-2-oxoethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 669058
• 分子式: C19H26FN5O2
• 平均质量: 375.4404432
• 单一同位素质量: 375.20705332
• SMILES: [nH]1c(n[nH]c1=O)CC(=O)N1CC(N(Cc2ccc(F)cc2)CCC1)C(C)C
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1C(C)C)C(=O)Cc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C19H26FN5O2/c1-13(2)16-12-25(18(26)10-17-21-19(27)23-22-17)9-3-8-24(16)11-14-4-6-15(20)7-5-14/h4-7,13,16H,3,8-12H2,1-2H3,(H2,21,22,23,27)
• InChIKey: VAYCMGRQZDSVFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}-2-oxoethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-(2-{4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-1-yl}-2-oxoethyl)-2,4-dihydro-1,2,4-triazol-3-one
• 别名: 5-{2-[4-(4-fluorobenzyl)-3-isopropyl-1,4-diazepan-1-yl]-2-oxoethyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 8.683788
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.645704
• LogD (pH = 7.4): 1.0956035
• Log P: 1.4812205
• 摩尔折射率: 100.2842 cm^3
• 极化性: 38.320587 Å^3
• 极化表面积: 77.04 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: 2
• Log P: 1.29
• LOG S: -3.04
• 极化表面积: 85.09 Å^2
• 可自由旋转的化学键: 5