4-(3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}propanoyl)-6-[(4-fluorophenyl)methoxy]-1-(propan-2-yl)-1,4-diazepan-2-one

• ChemBase编号: 457016
• 分子式: C25H31FN6O3
• 平均质量: 482.5504432
• 单一同位素质量: 482.2441671
• SMILES: c12n(c(c(c(n1)C)CCC(=O)N1CC(=O)N(CC(C1)OCc1ccc(F)cc1)C(C)C)C)ncn2
• Canonical SMILES: Fc1ccc(cc1)COC1CN(CC(=O)N(C1)C(C)C)C(=O)CCc1c(C)nc2n(c1C)ncn2
• InChI: InChI=1S/C25H31FN6O3/c1-16(2)31-12-21(35-14-19-5-7-20(26)8-6-19)11-30(13-24(31)34)23(33)10-9-22-17(3)29-25-27-15-28-32(25)18(22)4/h5-8,15-16,21H,9-14H2,1-4H3
• InChIKey: PLKBHJCZFWLEBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}propanoyl)-6-[(4-fluorophenyl)methoxy]-1-(propan-2-yl)-1,4-diazepan-2-one
• IUPAC传统名: 4-(3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}propanoyl)-6-[(4-fluorophenyl)methoxy]-1-isopropyl-1,4-diazepan-2-one
• 别名: 4-[3-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-6-[(4-fluorobenzyl)oxy]-1-isopropyl-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 19.420387
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8664267
• LogD (pH = 7.4): 1.866428
• Log P: 1.866428
• 摩尔折射率: 141.3116 cm^3
• 极化性: 48.84111 Å^3
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.82
• LOG S: -3.06
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 6