5-(1H-pyrazol-5-yl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}furan-2-sulfonamide

• ChemBase编号: 779196
• 分子式: C15H18N6O3S
• 平均质量: 362.40682
• 单一同位素质量: 362.11610947
• SMILES: S(=O)(=O)(c1oc(c2[nH]ncc2)cc1)NCc1nn2c(c1)CNCCC2
• Canonical SMILES: O=S(=O)(c1ccc(o1)c1ccn[nH]1)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C15H18N6O3S/c22-25(23,15-3-2-14(24-15)13-4-6-17-19-13)18-9-11-8-12-10-16-5-1-7-21(12)20-11/h2-4,6,8,16,18H,1,5,7,9-10H2,(H,17,19)
• InChIKey: XMYHAHQKUBVDRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-pyrazol-5-yl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}furan-2-sulfonamide
• IUPAC传统名: 5-(2H-pyrazol-3-yl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}furan-2-sulfonamide
• 别名: 5-(1H-pyrazol-5-yl)-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)furan-2-sulfonamide

理论计算性质

JChem

• Acid pKa: 8.051064
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.408282
• LogD (pH = 7.4): -1.8018783
• Log P: -1.4056497
• 摩尔折射率: 102.4736 cm^3
• 极化性: 36.6071 Å^3
• 极化表面积: 117.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.82
• LOG S: -1.44
• 极化表面积: 117.84 Å^2
• 可自由旋转的化学键: 4