1-(4-{2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}-1,4-diazepan-1-yl)ethan-1-one

• ChemBase编号: 568150
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n12c(nc(cc1N1CCN(C(=O)C)CCC1)c1ccccc1)cc(n2)C
• Canonical SMILES: Cc1cc2n(n1)c(cc(n2)c1ccccc1)N1CCCN(CC1)C(=O)C
• InChI: InChI=1S/C20H23N5O/c1-15-13-19-21-18(17-7-4-3-5-8-17)14-20(25(19)22-15)24-10-6-9-23(11-12-24)16(2)26/h3-5,7-8,13-14H,6,9-12H2,1-2H3
• InChIKey: HSNCLQBHFREQNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}-1,4-diazepan-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}-1,4-diazepan-1-yl)ethanone
• 别名: 7-(4-acetyl-1,4-diazepan-1-yl)-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.148408
• LogD (pH = 7.4): 2.148723
• Log P: 2.148727
• 摩尔折射率: 111.9979 cm^3
• 极化性: 39.610138 Å^3
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.26
• LOG S: -3.68
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 2