4-[(4-methyl-1H-pyrazol-1-yl)methyl]-1-[4-(1H-pyrazol-3-yl)benzoyl]piperidine

• ChemBase编号: 706173
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1(ncc(c1)C)CC1CCN(C(=O)c2ccc(c3n[nH]cc3)cc2)CC1
• Canonical SMILES: Cc1cnn(c1)CC1CCN(CC1)C(=O)c1ccc(cc1)c1n[nH]cc1
• InChI: InChI=1S/C20H23N5O/c1-15-12-22-25(13-15)14-16-7-10-24(11-8-16)20(26)18-4-2-17(3-5-18)19-6-9-21-23-19/h2-6,9,12-13,16H,7-8,10-11,14H2,1H3,(H,21,23)
• InChIKey: FTZFIZHZXHQLFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methyl-1H-pyrazol-1-yl)methyl]-1-[4-(1H-pyrazol-3-yl)benzoyl]piperidine
• IUPAC传统名: 4-[(4-methylpyrazol-1-yl)methyl]-1-[4-(1H-pyrazol-3-yl)benzoyl]piperidine
• 别名: 4-[(4-methyl-1H-pyrazol-1-yl)methyl]-1-[4-(1H-pyrazol-3-yl)benzoyl]piperidine

理论计算性质

JChem

• Acid pKa: 14.759288
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8199904
• LogD (pH = 7.4): 2.820259
• Log P: 2.8202627
• 摩尔折射率: 113.665 cm^3
• 极化性: 39.325172 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.04
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4