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

• ChemBase编号: 865051
• 分子式: C17H31N5O2S
• 平均质量: 369.52534
• 单一同位素质量: 369.21984626
• SMILES: c12n(nc(c1)CNS(=O)(=O)C)CCCN(C2)CC1CN(CCC1)CC
• Canonical SMILES: CCN1CCCC(C1)CN1CCCn2c(C1)cc(n2)CNS(=O)(=O)C
• InChI: InChI=1S/C17H31N5O2S/c1-3-20-7-4-6-15(12-20)13-21-8-5-9-22-17(14-21)10-16(19-22)11-18-25(2,23)24/h10,15,18H,3-9,11-14H2,1-2H3
• InChIKey: QPNJZNHCZGXNTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.326901
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.81253
• LogD (pH = 7.4): -2.79731
• Log P: -0.81347305
• 摩尔折射率: 112.1929 cm^3
• 极化性: 39.750534 Å^3
• 极化表面积: 70.47 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: 0.1
• LOG S: -2.28
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5