N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-1-ethylpiperidine-2-carboxamide

• ChemBase编号: 689751
• 分子式: C19H32N6O2
• 平均质量: 376.49638
• 单一同位素质量: 376.25867429
• SMILES: c12n(nc(c1)CNC(=O)C1N(CC)CCCC1)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: CCN1CCCCC1C(=O)NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C
• InChI: InChI=1S/C19H32N6O2/c1-4-23-9-6-5-8-17(23)18(26)20-13-15-12-16-14-24(19(27)22(2)3)10-7-11-25(16)21-15/h12,17H,4-11,13-14H2,1-3H3,(H,20,26)
• InChIKey: BJBSWLBVZFKVBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-1-ethylpiperidine-2-carboxamide
• IUPAC传统名: N-{[5-(dimethylcarbamoyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-1-ethylpiperidine-2-carboxamide
• 别名: 2-({[(1-ethylpiperidin-2-yl)carbonyl]amino}methyl)-N,N-dimethyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.7212
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4098122
• LogD (pH = 7.4): -0.6886408
• Log P: -0.17164472
• 摩尔折射率: 116.4792 cm^3
• 极化性: 40.23831 Å^3
• 极化表面积: 73.71 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: 4
• 质子供体: 1
• Log P: -0.1
• LOG S: -3.17
• 极化表面积: 73.71 Å^2
• 可自由旋转的化学键: 4