3-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]-7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine

• ChemBase编号: 550025
• 分子式: C16H17F2N3O2
• 平均质量: 321.3218864
• 单一同位素质量: 321.12888324
• SMILES: c1(nn(cc1)C(F)F)C(=O)N1CCc2c(CC1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)CCN(CC2)C(=O)c1ccn(n1)C(F)F
• InChI: InChI=1S/C16H17F2N3O2/c1-23-13-3-2-11-4-7-20(8-5-12(11)10-13)15(22)14-6-9-21(19-14)16(17)18/h2-3,6,9-10,16H,4-5,7-8H2,1H3
• InChIKey: ROZSHICBESPACW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]-7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine
• IUPAC传统名: 3-[1-(difluoromethyl)pyrazole-3-carbonyl]-7-methoxy-1,2,4,5-tetrahydro-3-benzazepine
• 别名: 3-{[1-(difluoromethyl)-1H-pyrazol-3-yl]carbonyl}-7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9070582
• LogD (pH = 7.4): 2.9070585
• Log P: 2.9070585
• 摩尔折射率: 92.6105 cm^3
• 极化性: 30.093512 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.99
• LOG S: -2.39
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3