methyl 5-[3-(1H-1,2,3-benzotriazol-1-yl)propanoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase编号: 449202
• 分子式: C18H20N6O3
• 平均质量: 368.3898
• 单一同位素质量: 368.15968853
• SMILES: c1(nn2c(c1)CN(C(=O)CCn1nnc3c1cccc3)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C(=O)CCn1nnc2c1cccc2
• InChI: InChI=1S/C18H20N6O3/c1-27-18(26)15-11-13-12-22(8-4-9-23(13)20-15)17(25)7-10-24-16-6-3-2-5-14(16)19-21-24/h2-3,5-6,11H,4,7-10,12H2,1H3
• InChIKey: LETATSRWLDYLNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[3-(1H-1,2,3-benzotriazol-1-yl)propanoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC传统名: methyl 5-[3-(1,2,3-benzotriazol-1-yl)propanoyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• 别名: methyl 5-[3-(1H-1,2,3-benzotriazol-1-yl)propanoyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9304558
• LogD (pH = 7.4): 0.93046016
• Log P: 0.93046016
• 摩尔折射率: 119.6169 cm^3
• 极化性: 37.999596 Å^3
• 极化表面积: 95.14 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: 6
• 质子供体: 0
• Log P: 0.71
• LOG S: -2.5
• 极化表面积: 95.14 Å^2
• 可自由旋转的化学键: 5