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

• ChemBase编号: 769484
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(nn2c(c1)CN(C(Cc1ncc(cc1)C)C)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C(Cc1ccc(cn1)C)C
• InChI: InChI=1S/C18H24N4O2/c1-13-5-6-15(19-11-13)9-14(2)21-7-4-8-22-16(12-21)10-17(20-22)18(23)24-3/h5-6,10-11,14H,4,7-9,12H2,1-3H3
• InChIKey: YVWIDSCYFHDLND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[1-(5-methylpyridin-2-yl)propan-2-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC传统名: methyl 5-[1-(5-methylpyridin-2-yl)propan-2-yl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• 别名: methyl 5-[1-methyl-2-(5-methylpyridin-2-yl)ethyl]-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: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.1573893
• LogD (pH = 7.4): 1.606214
• Log P: 2.0955477
• 摩尔折射率: 104.0242 cm^3
• 极化性: 35.562363 Å^3
• 极化表面积: 60.25 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: 5
• 质子供体: 0
• Log P: 2.06
• LOG S: -1.04
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5