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

• ChemBase编号: 411675
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: c1(c2n(nc1)cc(cn2)C)C(=O)N1CC(N(C(=O)CC1)Cc1ccccc1)CC
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)c1cnn2c1ncc(c2)C
• InChI: InChI=1S/C22H25N5O2/c1-3-18-15-25(10-9-20(28)26(18)14-17-7-5-4-6-8-17)22(29)19-12-24-27-13-16(2)11-23-21(19)27/h4-8,11-13,18H,3,9-10,14-15H2,1-2H3
• InChIKey: SINHZEJQXZEXAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-ethyl-1-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-1,4-diazepan-5-one
• IUPAC传统名: 4-benzyl-3-ethyl-1-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-1,4-diazepan-5-one
• 别名: 4-benzyl-3-ethyl-1-[(6-methylpyrazolo[1,5-a]pyrimidin-3-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): 2.3118343
• LogD (pH = 7.4): 2.3118374
• Log P: 2.3118377
• 摩尔折射率: 121.6726 cm^3
• 极化性: 41.80403 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: 0.25
• LOG S: -3.58
• 极化表面积: 70.81 Å^2
• 可自由旋转的化学键: 4