ethyl 2-{[(2,1,3-benzoxadiazol-5-ylmethyl)(methyl)amino]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxylate

• ChemBase编号: 602254
• 分子式: C19H24N6O3
• 平均质量: 384.43226
• 单一同位素质量: 384.19098866
• SMILES: c12n(nc(c1)CN(Cc1cc3c(non3)cc1)C)CCCN(C(=O)OCC)C2
• Canonical SMILES: CCOC(=O)N1CCCn2c(C1)cc(n2)CN(Cc1ccc2c(c1)non2)C
• InChI: InChI=1S/C19H24N6O3/c1-3-27-19(26)24-7-4-8-25-16(13-24)10-15(20-25)12-23(2)11-14-5-6-17-18(9-14)22-28-21-17/h5-6,9-10H,3-4,7-8,11-13H2,1-2H3
• InChIKey: IFBOMERQLGNUEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{[(2,1,3-benzoxadiazol-5-ylmethyl)(methyl)amino]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxylate
• IUPAC传统名: ethyl 2-{[(2,1,3-benzoxadiazol-5-ylmethyl)(methyl)amino]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxylate
• 别名: ethyl 2-{[(2,1,3-benzoxadiazol-5-ylmethyl)(methyl)amino]methyl}-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.17563963
• LogD (pH = 7.4): 1.3627476
• Log P: 1.4512964
• 摩尔折射率: 115.6313 cm^3
• 极化性: 40.49266 Å^3
• 极化表面积: 89.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.38
• LOG S: -2.17
• 极化表面积: 89.52 Å^2
• 可自由旋转的化学键: 6