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

• ChemBase编号: 334678
• 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)N2CCCC2)CCC1)C
• Canonical SMILES: O=C(N1CCCC1)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C14H23N5O3S/c1-23(21,22)18-7-4-8-19-13(11-18)9-12(16-19)10-15-14(20)17-5-2-3-6-17/h9H,2-8,10-11H2,1H3,(H,15,20)
• InChIKey: QUPHJTAOLKZWJM-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-1-carboxamide
• IUPAC传统名: N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)pyrrolidine-1-carboxamide
• 别名: N-{[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.516281
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5814655
• LogD (pH = 7.4): -1.5814377
• Log P: -1.5814373
• 摩尔折射率: 97.5563 cm^3
• 极化性: 33.689053 Å^3
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.78
• LOG S: -2.33
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 2