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

• ChemBase编号: 552705
• 分子式: C17H29N5O3S
• 平均质量: 383.50886
• 单一同位素质量: 383.19911081
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)C(N2CCCC2)CC)CCC1)C
• Canonical SMILES: CCC(C(=O)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C)N1CCCC1
• InChI: InChI=1S/C17H29N5O3S/c1-3-16(20-7-4-5-8-20)17(23)18-12-14-11-15-13-21(26(2,24)25)9-6-10-22(15)19-14/h11,16H,3-10,12-13H2,1-2H3,(H,18,23)
• InChIKey: WBZDDDUOVHLAHN-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-(pyrrolidin-1-yl)butanamide
• IUPAC传统名: N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-(pyrrolidin-1-yl)butanamide
• 别名: N-{[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-pyrrolidin-1-ylbutanamide

理论计算性质

JChem

• Acid pKa: 13.367252
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3430004
• LogD (pH = 7.4): -1.568876
• Log P: -0.7124588
• 摩尔折射率: 111.5331 cm^3
• 极化性: 39.552555 Å^3
• 极化表面积: 87.54 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: 1
• Log P: 0.08
• LOG S: -3.37
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 5