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

• ChemBase编号: 744554
• 分子式: C16H29N5O3S
• 平均质量: 371.49816
• 单一同位素质量: 371.19911081
• SMILES: S(=O)(=O)(N1CCOCC1)NCc1nn2c(c1)CN(CC(C)C)CCC2
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNS(=O)(=O)N1CCOCC1)C
• InChI: InChI=1S/C16H29N5O3S/c1-14(2)12-19-4-3-5-21-16(13-19)10-15(18-21)11-17-25(22,23)20-6-8-24-9-7-20/h10,14,17H,3-9,11-13H2,1-2H3
• InChIKey: AFVWLHXDLSDJGD-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}morpholine-4-sulfonamide
• IUPAC传统名: N-{[5-(2-methylpropyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}morpholine-4-sulfonamide
• 别名: N-[(5-isobutyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]morpholine-4-sulfonamide

理论计算性质

JChem

• Acid pKa: 9.913755
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.1748059
• LogD (pH = 7.4): -1.4225584
• Log P: -0.4714119
• 摩尔折射率: 108.6608 cm^3
• 极化性: 38.631493 Å^3
• 极化表面积: 79.7 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: 5
• 质子供体: 1
• Log P: -0.85
• LOG S: -1.49
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4