N-(1-{1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-fluorobenzamide

• ChemBase编号: 403780
• 分子式: C22H27FN6O
• 平均质量: 410.4877832
• 单一同位素质量: 410.22303773
• SMILES: c1(n(ncc1)C1CCN(Cc2[nH]c(nc2C)CC)CC1)NC(=O)c1cc(F)ccc1
• Canonical SMILES: CCc1nc(c([nH]1)CN1CCC(CC1)n1nccc1NC(=O)c1cccc(c1)F)C
• InChI: InChI=1S/C22H27FN6O/c1-3-20-25-15(2)19(26-20)14-28-11-8-18(9-12-28)29-21(7-10-24-29)27-22(30)16-5-4-6-17(23)13-16/h4-7,10,13,18H,3,8-9,11-12,14H2,1-2H3,(H,25,26)(H,27,30)
• InChIKey: WANCHVMCJDZVCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-fluorobenzamide
• IUPAC传统名: N-(2-{1-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]piperidin-4-yl}pyrazol-3-yl)-3-fluorobenzamide
• 别名: N-(1-{1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)-3-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 13.053922
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.56242627
• LogD (pH = 7.4): 1.5967125
• Log P: 2.2327647
• 摩尔折射率: 126.5197 cm^3
• 极化性: 42.96341 Å^3
• 极化表面积: 78.84 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: 2
• Log P: 2.03
• LOG S: -5.51
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 5