4-benzyl-3-ethyl-1-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-1,4-diazepan-5-one

• ChemBase编号: 529402
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)N1CC(N(C(=O)CC1)Cc1ccccc1)CC
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)c1cnc2n(c1C)ncc2
• InChI: InChI=1S/C22H25N5O2/c1-3-18-15-25(12-10-21(28)26(18)14-17-7-5-4-6-8-17)22(29)19-13-23-20-9-11-24-27(20)16(19)2/h4-9,11,13,18H,3,10,12,14-15H2,1-2H3
• InChIKey: ZUDYMPXAOREUOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-ethyl-1-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-1,4-diazepan-5-one
• IUPAC传统名: 4-benzyl-3-ethyl-1-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-1,4-diazepan-5-one
• 别名: 4-benzyl-3-ethyl-1-[(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)carbonyl]-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9979391
• LogD (pH = 7.4): 1.997977
• Log P: 1.9979775
• 摩尔折射率: 121.7811 cm^3
• 极化性: 41.798122 Å^3
• 极化表面积: 70.81 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: 0
• Log P: 1.7
• LOG S: -3.51
• 极化表面积: 70.81 Å^2
• 可自由旋转的化学键: 4