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

• ChemBase编号: 778524
• 分子式: C14H23N5O3S
• 平均质量: 341.42912
• 单一同位素质量: 341.15216062
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)C2NCCC2)CCC1)C
• Canonical SMILES: O=C(C1CCCN1)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C14H23N5O3S/c1-23(21,22)18-6-3-7-19-12(10-18)8-11(17-19)9-16-14(20)13-4-2-5-15-13/h8,13,15H,2-7,9-10H2,1H3,(H,16,20)
• InChIKey: HUNUCZPBTCDYEB-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)pyrrolidine-2-carboxamide
• IUPAC传统名: N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)pyrrolidine-2-carboxamide
• 别名: N-{[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}prolinamide

理论计算性质

JChem

• Acid pKa: 13.198144
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.1809754
• LogD (pH = 7.4): -4.323606
• Log P: -1.9748371
• 摩尔折射率: 96.9658 cm^3
• 极化性: 34.060078 Å^3
• 极化表面积: 96.33 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: 2
• Log P: -1.95
• LOG S: -1.33
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 3