N-[3-(1H-pyrazol-5-yl)phenyl]-1-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}piperidine-4-carboxamide

• ChemBase编号: 676345
• 分子式: C24H25N7O
• 平均质量: 427.5016
• 单一同位素质量: 427.21205846
• SMILES: n1(c(CN2CCC(C(=O)Nc3cc(c4[nH]ncc4)ccc3)CC2)ccc1)c1ncccn1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1cccn1c1ncccn1)Nc1cccc(c1)c1[nH]ncc1
• InChI: InChI=1S/C24H25N7O/c32-23(28-20-5-1-4-19(16-20)22-7-12-27-29-22)18-8-14-30(15-9-18)17-21-6-2-13-31(21)24-25-10-3-11-26-24/h1-7,10-13,16,18H,8-9,14-15,17H2,(H,27,29)(H,28,32)
• InChIKey: FEFVNRJFFCYVEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.934226
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.28921482
• LogD (pH = 7.4): 2.0634916
• Log P: 2.9302611
• 摩尔折射率: 136.2012 cm^3
• 极化性: 48.08956 Å^3
• 极化表面积: 91.73 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: 2
• Log P: 2.15
• LOG S: -5.2
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 6