6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}-1,4-diazepan-2-one

• ChemBase编号: 608341
• 分子式: C27H26FN5O4
• 平均质量: 503.5248432
• 单一同位素质量: 503.19688256
• SMILES: c1(nn2c(c1)nccc2)C(=O)N1CC(=O)N(CC(C1)OCc1c(F)cccc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CC(OCc2ccccc2F)CN(CC1=O)C(=O)c1nn2c(c1)nccc2
• InChI: InChI=1S/C27H26FN5O4/c1-36-21-9-7-19(8-10-21)14-31-15-22(37-18-20-5-2-3-6-23(20)28)16-32(17-26(31)34)27(35)24-13-25-29-11-4-12-33(25)30-24/h2-13,22H,14-18H2,1H3
• InChIKey: GBFUTOVFDDWWMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}-1,4-diazepan-2-one
• IUPAC传统名: 6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}-1,4-diazepan-2-one
• 别名: 6-[(2-fluorobenzyl)oxy]-1-(4-methoxybenzyl)-4-(pyrazolo[1,5-a]pyrimidin-2-ylcarbonyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.386503
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.7304513
• LogD (pH = 7.4): 2.7304518
• Log P: 2.7304518
• 摩尔折射率: 144.6231 cm^3
• 极化性: 50.710014 Å^3
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.08
• LOG S: -4.55
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 6