1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-[4-(1H-pyrazol-1-yl)phenyl]piperidine-2-carboxamide

• ChemBase编号: 434443
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: N1(C(C(=O)Nc2ccc(n3nccc3)cc2)CCCC1)Cc1cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)CN1CCCCC1C(=O)Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C21H26N6O/c1-2-26-16-17(14-23-26)15-25-12-4-3-6-20(25)21(28)24-18-7-9-19(10-8-18)27-13-5-11-22-27/h5,7-11,13-14,16,20H,2-4,6,12,15H2,1H3,(H,24,28)
• InChIKey: PKZJKYBDPZIKJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.371228
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4417145
• LogD (pH = 7.4): 2.6625652
• Log P: 2.7597368
• 摩尔折射率: 122.8636 cm^3
• 极化性: 42.29079 Å^3
• 极化表面积: 67.98 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: 6
• 质子供体: 1
• Log P: 3.2
• LOG S: -4.54
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5