N-({5-methanesulfonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methyloxolane-2-carboxamide

• ChemBase编号: 845617
• 分子式: C15H24N4O4S
• 平均质量: 356.44046
• 单一同位素质量: 356.15182627
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)C2(OCCC2)C)CCC1)C
• Canonical SMILES: O=C(C1(C)CCCO1)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C15H24N4O4S/c1-15(5-3-8-23-15)14(20)16-10-12-9-13-11-18(24(2,21)22)6-4-7-19(13)17-12/h9H,3-8,10-11H2,1-2H3,(H,16,20)
• InChIKey: IALMCKZHWBPCDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-methanesulfonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methyloxolane-2-carboxamide
• IUPAC传统名: N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methyloxolane-2-carboxamide
• 别名: 2-methyl-N-{[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}tetrahydrofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.715837
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2246715
• LogD (pH = 7.4): -1.2246455
• Log P: -1.2246432
• 摩尔折射率: 99.9982 cm^3
• 极化性: 35.096016 Å^3
• 极化表面积: 93.53 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: 5
• 质子供体: 1
• Log P: -1.45
• LOG S: -1.87
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 3