N-methyl-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: 348172
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: c1(nn2c(c1)CNCCC2)C(=O)N(Cc1cc(no1)c1ncccc1)C
• Canonical SMILES: CN(C(=O)c1nn2c(c1)CNCCC2)Cc1onc(c1)c1ccccn1
• InChI: InChI=1S/C18H20N6O2/c1-23(12-14-10-16(22-26-14)15-5-2-3-7-20-15)18(25)17-9-13-11-19-6-4-8-24(13)21-17/h2-3,5,7,9-10,19H,4,6,8,11-12H2,1H3
• InChIKey: LWHNDJMJLAKKKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-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-methyl-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
• 别名: N-methyl-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: 1
• LogD (pH = 5.5): -1.9510303
• LogD (pH = 7.4): -0.22473848
• Log P: 0.6620066
• 摩尔折射率: 107.6505 cm^3
• 极化性: 37.386353 Å^3
• 极化表面积: 89.08 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: 1
• Log P: -0.25
• LOG S: -2.87
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 4