N-[4-(1H-pyrazol-1-yl)phenyl]-1-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}piperidine-2-carboxamide

• ChemBase编号: 493745
• 分子式: C25H26N6O
• 平均质量: 426.51354
• 单一同位素质量: 426.21680948
• SMILES: n1(c(CN2C(C(=O)Nc3ccc(n4nccc4)cc3)CCCC2)ccc1)c1ncccc1
• Canonical SMILES: O=C(C1CCCCN1Cc1cccn1c1ccccn1)Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C25H26N6O/c32-25(28-20-10-12-21(13-11-20)31-18-6-15-27-31)23-8-2-4-16-29(23)19-22-7-5-17-30(22)24-9-1-3-14-26-24/h1,3,5-7,9-15,17-18,23H,2,4,8,16,19H2,(H,28,32)
• InChIKey: VDXVEUVHGSMYOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.371196
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.609997
• LogD (pH = 7.4): 4.051668
• Log P: 4.2333736
• 摩尔折射率: 136.9981 cm^3
• 极化性: 48.30418 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: 4.29
• LOG S: -5.69
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 6