N-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}pyridine-3-sulfonamide

• ChemBase编号: 507873
• 分子式: C17H25N5O2S
• 平均质量: 363.4777
• 单一同位素质量: 363.17289607
• SMILES: S(=O)(=O)(c1cnccc1)NCc1nn2c(c1)CN(CC(C)C)CCC2
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNS(=O)(=O)c1cccnc1)C
• InChI: InChI=1S/C17H25N5O2S/c1-14(2)12-21-7-4-8-22-16(13-21)9-15(20-22)10-19-25(23,24)17-5-3-6-18-11-17/h3,5-6,9,11,14,19H,4,7-8,10,12-13H2,1-2H3
• InChIKey: NLONIODWHSFKCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.4917965
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.049837
• LogD (pH = 7.4): -0.2992986
• Log P: 0.5859443
• 摩尔折射率: 109.0103 cm^3
• 极化性: 38.40804 Å^3
• 极化表面积: 80.12 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: 0.98
• LOG S: -1.68
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5