[2-(2-{1-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]piperidin-3-yl}-1H-imidazol-1-yl)ethyl]dimethylamine

• ChemBase编号: 594798
• 分子式: C17H24F2N6O
• 平均质量: 366.4088664
• 单一同位素质量: 366.19796586
• SMILES: c1(nn(cc1)C(F)F)C(=O)N1CC(c2n(ccn2)CCN(C)C)CCC1
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)c1ccn(n1)C(F)F)C
• InChI: InChI=1S/C17H24F2N6O/c1-22(2)10-11-23-9-6-20-15(23)13-4-3-7-24(12-13)16(26)14-5-8-25(21-14)17(18)19/h5-6,8-9,13,17H,3-4,7,10-12H2,1-2H3
• InChIKey: VWXBPTFDHLTFFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(2-{1-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]piperidin-3-yl}-1H-imidazol-1-yl)ethyl]dimethylamine
• IUPAC传统名: [2-(2-{1-[1-(difluoromethyl)pyrazole-3-carbonyl]piperidin-3-yl}imidazol-1-yl)ethyl]dimethylamine
• 别名: 2-[2-(1-{[1-(difluoromethyl)-1H-pyrazol-3-yl]carbonyl}-3-piperidinyl)-1H-imidazol-1-yl]-N,N-dimethylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8005502
• LogD (pH = 7.4): 0.15492275
• Log P: 1.6842318
• 摩尔折射率: 105.4236 cm^3
• 极化性: 35.05152 Å^3
• 极化表面积: 59.19 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: 4
• 质子供体: 0
• Log P: -0.97
• LOG S: -2.35
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 6