2-methyl-1-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-(1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 642767
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)C(Cn2nccc2)C)CC1)c1ccccc1
• Canonical SMILES: O=C(C(Cn1cccn1)C)N1CCC(CC1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C21H25N5O/c1-16(15-26-11-5-10-23-26)21(27)25-12-8-18(9-13-25)20-19(14-22-24-20)17-6-3-2-4-7-17/h2-7,10-11,14,16,18H,8-9,12-13,15H2,1H3,(H,22,24)
• InChIKey: XGAJOJCZAIGLOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-(1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 2-methyl-1-[4-(4-phenyl-2H-pyrazol-3-yl)piperidin-1-yl]-3-(pyrazol-1-yl)propan-1-one
• 别名: 1-[2-methyl-3-(1H-pyrazol-1-yl)propanoyl]-4-(4-phenyl-1H-pyrazol-5-yl)piperidine

理论计算性质

JChem

• Acid pKa: 14.28952
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3639429
• LogD (pH = 7.4): 2.364141
• Log P: 2.3641436
• 摩尔折射率: 117.4992 cm^3
• 极化性: 41.54981 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.35
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5