[(5-{1-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]piperidin-4-yl}-4-ethyl-4H-1,2,4-triazol-3-yl)methyl]dimethylamine

• ChemBase编号: 359110
• 分子式: C17H25F2N7O
• 平均质量: 381.4235064
• 单一同位素质量: 381.2088649
• SMILES: n1(c(nnc1C1CCN(C(=O)c2nn(cc2)C(F)F)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1ccn(n1)C(F)F)CN(C)C
• InChI: InChI=1S/C17H25F2N7O/c1-4-25-14(11-23(2)3)20-21-15(25)12-5-8-24(9-6-12)16(27)13-7-10-26(22-13)17(18)19/h7,10,12,17H,4-6,8-9,11H2,1-3H3
• InChIKey: JDIJGXBVDVHQRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-{1-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]piperidin-4-yl}-4-ethyl-4H-1,2,4-triazol-3-yl)methyl]dimethylamine
• IUPAC传统名: [(5-{1-[1-(difluoromethyl)pyrazole-3-carbonyl]piperidin-4-yl}-4-ethyl-1,2,4-triazol-3-yl)methyl]dimethylamine
• 别名: 1-[5-(1-{[1-(difluoromethyl)-1H-pyrazol-3-yl]carbonyl}piperidin-4-yl)-4-ethyl-4H-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.1139937
• LogD (pH = 7.4): 0.869787
• Log P: 0.92059934
• 摩尔折射率: 110.393 cm^3
• 极化性: 36.051582 Å^3
• 极化表面积: 72.08 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: 0
• Log P: -0.88
• LOG S: -2.54
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 6