1-[(1-phenyl-1H-pyrazol-4-yl)methyl]-N-[4-(1H-pyrazol-5-yl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 669386
• 分子式: C25H26N6O
• 平均质量: 426.51354
• 单一同位素质量: 426.21680948
• SMILES: n1(ncc(c1)CN1CC(C(=O)Nc2ccc(c3[nH]ncc3)cc2)CCC1)c1ccccc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1cnn(c1)c1ccccc1)Nc1ccc(cc1)c1ccn[nH]1
• InChI: InChI=1S/C25H26N6O/c32-25(28-22-10-8-20(9-11-22)24-12-13-26-29-24)21-5-4-14-30(18-21)16-19-15-27-31(17-19)23-6-2-1-3-7-23/h1-3,6-13,15,17,21H,4-5,14,16,18H2,(H,26,29)(H,28,32)
• InChIKey: FEUCJWLWVJPDES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-phenyl-1H-pyrazol-4-yl)methyl]-N-[4-(1H-pyrazol-5-yl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[(1-phenylpyrazol-4-yl)methyl]-N-[4-(2H-pyrazol-3-yl)phenyl]piperidine-3-carboxamide
• 别名: 1-[(1-phenyl-1H-pyrazol-4-yl)methyl]-N-[4-(1H-pyrazol-5-yl)phenyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.103124
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.80365485
• LogD (pH = 7.4): 2.574674
• Log P: 3.5351915
• 摩尔折射率: 128.1687 cm^3
• 极化性: 49.671368 Å^3
• 极化表面积: 78.84 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: 5
• 质子供体: 2
• Log P: 4.22
• LOG S: -5.93
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 6