1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 333255
• 分子式: C23H27N7O
• 平均质量: 417.50678
• 单一同位素质量: 417.22770852
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)NC(c2ncn[nH]2)C)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1)NC(c1ncn[nH]1)C
• InChI: InChI=1S/C23H27N7O/c1-15(20-24-14-25-29-20)26-23(31)17-10-12-30(13-11-17)22-18-8-5-9-19(18)27-21(28-22)16-6-3-2-4-7-16/h2-4,6-7,14-15,17H,5,8-13H2,1H3,(H,26,31)(H,24,25,29)
• InChIKey: XUOOUWXYGAWLCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-N-[1-(2H-1,2,4-triazol-3-yl)ethyl]piperidine-4-carboxamide
• 别名: 1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 8.224871
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.2082264
• LogD (pH = 7.4): 3.5384033
• Log P: 3.6054292
• 摩尔折射率: 131.7287 cm^3
• 极化性: 45.31847 Å^3
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.41
• LOG S: -5.74
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 5