N,5-dimethyl-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 817994
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)N(Cc1cc(no1)c1ncccc1)C
• Canonical SMILES: CN1CCCn2c(C1)cc(n2)C(=O)N(Cc1onc(c1)c1ccccn1)C
• InChI: InChI=1S/C19H22N6O2/c1-23-8-5-9-25-14(12-23)10-18(21-25)19(26)24(2)13-15-11-17(22-27-15)16-6-3-4-7-20-16/h3-4,6-7,10-11H,5,8-9,12-13H2,1-2H3
• InChIKey: VKAFIYOWLORGFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5-dimethyl-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: N,5-dimethyl-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: N,5-dimethyl-N-[(3-pyridin-2-ylisoxazol-5-yl)methyl]-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): -0.4838702
• LogD (pH = 7.4): 0.8936272
• Log P: 1.0450546
• 摩尔折射率: 112.9452 cm^3
• 极化性: 39.225437 Å^3
• 极化表面积: 80.29 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: 6
• 质子供体: 0
• Log P: 0.2
• LOG S: -3.35
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 4