5-methyl-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 714836
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)N(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: CN1CCCn2c(C1)cc(n2)C(=O)N(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C20H27N5O2/c1-23-9-5-10-25-17(14-23)12-19(22-25)20(26)24(15-18-7-4-11-27-18)13-16-6-2-3-8-21-16/h2-3,6,8,12,18H,4-5,7,9-11,13-15H2,1H3
• InChIKey: DDXWEAZWGAUSTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: 5-methyl-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: 5-methyl-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.70482856
• LogD (pH = 7.4): 0.69002306
• Log P: 0.8416429
• 摩尔折射率: 114.966 cm^3
• 极化性: 39.616188 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.47
• LOG S: -0.99
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5