2-methanesulfonamido-N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)propanamide

• ChemBase编号: 631619
• 分子式: C15H27N5O3S
• 平均质量: 357.47158
• 单一同位素质量: 357.18346075
• SMILES: c12n(nc(c1)CNC(=O)C(NS(=O)(=O)C)C)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)C(NS(=O)(=O)C)C
• InChI: InChI=1S/C15H27N5O3S/c1-4-6-19-7-5-8-20-14(11-19)9-13(17-20)10-16-15(21)12(2)18-24(3,22)23/h9,12,18H,4-8,10-11H2,1-3H3,(H,16,21)
• InChIKey: HMOPPFBDUOADGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methanesulfonamido-N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)propanamide
• IUPAC传统名: 2-methanesulfonamido-N-({5-propyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)propanamide
• 别名: N~2~-(methylsulfonyl)-N~1~-[(5-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]alaninamide

理论计算性质

JChem

• Acid pKa: 10.322116
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.9169881
• LogD (pH = 7.4): -2.1797915
• Log P: -1.1395682
• 摩尔折射率: 103.844 cm^3
• 极化性: 36.527626 Å^3
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.87
• LOG S: -2.37
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 6