1-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]-4-(3-methylpyridin-4-yl)-1,4-diazepane

• ChemBase编号: 515075
• 分子式: C16H19F2N5O
• 平均质量: 335.3517664
• 单一同位素质量: 335.15576669
• SMILES: c1(nn(cc1)C(F)F)C(=O)N1CCN(c2c(cncc2)C)CCC1
• Canonical SMILES: FC(n1ccc(n1)C(=O)N1CCCN(CC1)c1ccncc1C)F
• InChI: InChI=1S/C16H19F2N5O/c1-12-11-19-5-3-14(12)21-6-2-7-22(10-9-21)15(24)13-4-8-23(20-13)16(17)18/h3-5,8,11,16H,2,6-7,9-10H2,1H3
• InChIKey: REMLHMBENYJHNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]-4-(3-methylpyridin-4-yl)-1,4-diazepane
• IUPAC传统名: 1-[1-(difluoromethyl)pyrazole-3-carbonyl]-4-(3-methylpyridin-4-yl)-1,4-diazepane
• 别名: 1-{[1-(difluoromethyl)-1H-pyrazol-3-yl]carbonyl}-4-(3-methyl-4-pyridinyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1211894
• LogD (pH = 7.4): 1.1813883
• Log P: 2.1056554
• 摩尔折射率: 97.7684 cm^3
• 极化性: 31.438385 Å^3
• 极化表面积: 54.26 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: -0.18
• LOG S: -2.8
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3