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

• ChemBase编号: 513948
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(c2nn3c(c2)CN(C(=O)OCC(C)C)CCC3)nc2c(n1C)cccc2
• Canonical SMILES: CC(COC(=O)N1CCCn2c(C1)cc(n2)c1nc2c(n1C)cccc2)C
• InChI: InChI=1S/C20H25N5O2/c1-14(2)13-27-20(26)24-9-6-10-25-15(12-24)11-17(22-25)19-21-16-7-4-5-8-18(16)23(19)3/h4-5,7-8,11,14H,6,9-10,12-13H2,1-3H3
• InChIKey: UKLWUGOWGQZTBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methylpropyl 2-(1-methyl-1H-1,3-benzodiazol-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxylate
• IUPAC传统名: 2-methylpropyl 2-(1-methyl-1,3-benzodiazol-2-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxylate
• 别名: isobutyl 2-(1-methyl-1H-benzimidazol-2-yl)-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1518252
• LogD (pH = 7.4): 3.1618526
• Log P: 3.161982
• 摩尔折射率: 124.4538 cm^3
• 极化性: 41.235798 Å^3
• 极化表面积: 65.18 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: 4
• 质子供体: 0
• Log P: 3.9
• LOG S: -5.21
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 4