3-fluoro-N-(1-{1-[(2-methyl-1H-indol-3-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)benzamide

• ChemBase编号: 570520
• 分子式: C25H26FN5O
• 平均质量: 431.5052432
• 单一同位素质量: 431.2121387
• SMILES: c1(n(ncc1)C1CCN(Cc2c([nH]c3c2cccc3)C)CC1)NC(=O)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)Nc1ccnn1C1CCN(CC1)Cc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C25H26FN5O/c1-17-22(21-7-2-3-8-23(21)28-17)16-30-13-10-20(11-14-30)31-24(9-12-27-31)29-25(32)18-5-4-6-19(26)15-18/h2-9,12,15,20,28H,10-11,13-14,16H2,1H3,(H,29,32)
• InChIKey: ZNHVJQSQICVPKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.070906
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.4584184
• LogD (pH = 7.4): 1.9037311
• Log P: 3.7745862
• 摩尔折射率: 136.2645 cm^3
• 极化性: 47.717415 Å^3
• 极化表面积: 65.95 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: 4
• 质子供体: 2
• Log P: 3.62
• LOG S: -6.32
• 极化表面积: 65.95 Å^2
• 可自由旋转的化学键: 5