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

• ChemBase编号: 583133
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c12n(nc(c1)CNc1nc3c(o1)cccc3)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNc1nc2c(o1)cccc2)N(C)C
• InChI: InChI=1S/C18H22N6O2/c1-22(2)18(25)23-8-5-9-24-14(12-23)10-13(21-24)11-19-17-20-15-6-3-4-7-16(15)26-17/h3-4,6-7,10H,5,8-9,11-12H2,1-2H3,(H,19,20)
• InChIKey: PYNHJPVPZJTILM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1,3-benzoxazol-2-yl)amino]methyl}-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC传统名: 2-[(1,3-benzoxazol-2-ylamino)methyl]-N,N-dimethyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: 2-[(1,3-benzoxazol-2-ylamino)methyl]-N,N-dimethyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

理论计算性质

JChem

• Acid pKa: 11.076834
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.80118185
• LogD (pH = 7.4): 0.8011447
• Log P: 0.8012322
• 摩尔折射率: 109.4419 cm^3
• 极化性: 37.709377 Å^3
• 极化表面积: 79.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.49
• LOG S: -3.06
• 极化表面积: 79.43 Å^2
• 可自由旋转的化学键: 3