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

• ChemBase编号: 383850
• 分子式: C19H33N5O2
• 平均质量: 363.49762
• 单一同位素质量: 363.26342532
• SMILES: c12n(nc(c1)CNC(=O)COC)CCCN(C2)CC1CN(CCC1)CC
• Canonical SMILES: COCC(=O)NCc1nn2c(c1)CN(CCC2)CC1CCCN(C1)CC
• InChI: InChI=1S/C19H33N5O2/c1-3-22-7-4-6-16(12-22)13-23-8-5-9-24-18(14-23)10-17(21-24)11-20-19(25)15-26-2/h10,16H,3-9,11-15H2,1-2H3,(H,20,25)
• InChIKey: DKUGROOLZDSFPK-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)-2-methoxyacetamide
• 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)-2-methoxyacetamide
• 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)-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 13.2385845
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.482915
• LogD (pH = 7.4): -2.4724777
• Log P: -0.1113245
• 摩尔折射率: 115.0453 cm^3
• 极化性: 40.01536 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.13
• LOG S: -3.05
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 7