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

• ChemBase编号: 409614
• 分子式: C15H24N4O4S
• 平均质量: 356.44046
• 单一同位素质量: 356.15182627
• SMILES: c1(nn2c(c1)CN(C1CCN(S(=O)(=O)C)CC1)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C15H24N4O4S/c1-23-15(20)14-10-13-11-17(6-3-7-19(13)16-14)12-4-8-18(9-5-12)24(2,21)22/h10,12H,3-9,11H2,1-2H3
• InChIKey: ZMUNIVILBDVYDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(1-methanesulfonylpiperidin-4-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC传统名: methyl 5-(1-methanesulfonylpiperidin-4-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• 别名: methyl 5-[1-(methylsulfonyl)piperidin-4-yl]-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): -2.48129
• LogD (pH = 7.4): -1.0755419
• Log P: -0.9109949
• 摩尔折射率: 101.2546 cm^3
• 极化性: 35.38094 Å^3
• 极化表面积: 84.74 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: 6
• 质子供体: 0
• Log P: -0.18
• LOG S: -1.95
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 3