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

• ChemBase编号: 652934
• 分子式: C22H27FN6O
• 平均质量: 410.4877832
• 单一同位素质量: 410.22303773
• SMILES: c1(n(ncc1)C1CCN(Cc2c(nn(c2)CC)C)CC1)NC(=O)c1cc(F)ccc1
• Canonical SMILES: CCn1nc(c(c1)CN1CCC(CC1)n1nccc1NC(=O)c1cccc(c1)F)C
• InChI: InChI=1S/C22H27FN6O/c1-3-28-15-18(16(2)26-28)14-27-11-8-20(9-12-27)29-21(7-10-24-29)25-22(30)17-5-4-6-19(23)13-17/h4-7,10,13,15,20H,3,8-9,11-12,14H2,1-2H3,(H,25,30)
• InChIKey: LBIXNSAMWTVEQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.071177
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.16272402
• LogD (pH = 7.4): 1.6091646
• Log P: 2.392301
• 摩尔折射率: 138.2718 cm^3
• 极化性: 42.949524 Å^3
• 极化表面积: 67.98 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: 6
• 质子供体: 1
• Log P: 2.05
• LOG S: -5.57
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5