2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}acetamide

• ChemBase编号: 598812
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: n12nc(cc1CNCCC2)CNC(=O)COc1c(nc(cc1)C)CC
• Canonical SMILES: CCc1nc(C)ccc1OCC(=O)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C18H25N5O2/c1-3-16-17(6-5-13(2)21-16)25-12-18(24)20-10-14-9-15-11-19-7-4-8-23(15)22-14/h5-6,9,19H,3-4,7-8,10-12H2,1-2H3,(H,20,24)
• InChIKey: IEIJPGRKGUTNJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}acetamide
• IUPAC传统名: 2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}acetamide
• 别名: 2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.036844
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.4440467
• LogD (pH = 7.4): -1.2179668
• Log P: 0.05648488
• 摩尔折射率: 105.9934 cm^3
• 极化性: 36.7023 Å^3
• 极化表面积: 81.07 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: 0.75
• LOG S: -2.35
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 6