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

• ChemBase编号: 442628
• 分子式: C25H26N6O
• 平均质量: 426.51354
• 单一同位素质量: 426.21680948
• SMILES: n1(nccc1)c1cc(CN2CC(C(=O)Nc3ccc(c4[nH]ncc4)cc3)CCC2)ccc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1cccc(c1)n1cccn1)Nc1ccc(cc1)c1ccn[nH]1
• InChI: InChI=1S/C25H26N6O/c32-25(28-22-9-7-20(8-10-22)24-11-13-26-29-24)21-5-2-14-30(18-21)17-19-4-1-6-23(16-19)31-15-3-12-27-31/h1,3-4,6-13,15-16,21H,2,5,14,17-18H2,(H,26,29)(H,28,32)
• InChIKey: GJDIHJPVGCGJCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.103393
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.33458632
• LogD (pH = 7.4): 1.9286796
• Log P: 3.5351915
• 摩尔折射率: 128.1687 cm^3
• 极化性: 49.67107 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: -5.86
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 6