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

• ChemBase编号: 481312
• 分子式: C21H24ClFN6O
• 平均质量: 430.9062632
• 单一同位素质量: 430.16841532
• SMILES: c1(c(n(nc1C)C)Cl)CN1CCC(n2c(NC(=O)c3cc(F)ccc3)ccn2)CC1
• Canonical SMILES: Fc1cccc(c1)C(=O)Nc1ccnn1C1CCN(CC1)Cc1c(C)nn(c1Cl)C
• InChI: InChI=1S/C21H24ClFN6O/c1-14-18(20(22)27(2)26-14)13-28-10-7-17(8-11-28)29-19(6-9-24-29)25-21(30)15-4-3-5-16(23)12-15/h3-6,9,12,17H,7-8,10-11,13H2,1-2H3,(H,25,30)
• InChIKey: GTAVAURNSXYNJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.071173
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.44346955
• LogD (pH = 7.4): 2.0451157
• Log P: 2.3545485
• 摩尔折射率: 138.3291 cm^3
• 极化性: 43.060234 Å^3
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.45
• LOG S: -5.87
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5