3-(difluoromethoxy)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}benzamide

• ChemBase编号: 456235
• 分子式: C16H18F2N4O2
• 平均质量: 336.3365264
• 单一同位素质量: 336.13978228
• SMILES: n12nc(cc1CNCCC2)CNC(=O)c1cc(OC(F)F)ccc1
• Canonical SMILES: FC(Oc1cccc(c1)C(=O)NCc1cc2n(n1)CCCNC2)F
• InChI: InChI=1S/C16H18F2N4O2/c17-16(18)24-14-4-1-3-11(7-14)15(23)20-9-12-8-13-10-19-5-2-6-22(13)21-12/h1,3-4,7-8,16,19H,2,5-6,9-10H2,(H,20,23)
• InChIKey: AFTYYUQLBVOJAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.31868
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.468322
• LogD (pH = 7.4): 0.16017735
• Log P: 1.417239
• 摩尔折射率: 95.5209 cm^3
• 极化性: 31.536201 Å^3
• 极化表面积: 68.18 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: 4
• 质子供体: 2
• Log P: 0.24
• LOG S: -3.17
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 5