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

• ChemBase编号: 681220
• 分子式: C24H29N7O
• 平均质量: 431.53336
• 单一同位素质量: 431.24335858
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)NC(Cn2ncnc2)C)CC1
• Canonical SMILES: CC(Cn1cncn1)NC(=O)C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C24H29N7O/c1-17(14-31-16-25-15-26-31)27-24(32)19-10-12-30(13-11-19)23-20-8-5-9-21(20)28-22(29-23)18-6-3-2-4-7-18/h2-4,6-7,15-17,19H,5,8-14H2,1H3,(H,27,32)
• InChIKey: MFKOVKOTNMOEGM-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-1-yl)propan-2-yl]piperidine-4-carboxamide
• IUPAC传统名: 1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]piperidine-4-carboxamide
• 别名: N-[1-methyl-2-(1H-1,2,4-triazol-1-yl)ethyl]-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.102919
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.0043519
• LogD (pH = 7.4): 3.3915446
• Log P: 3.3996525
• 摩尔折射率: 147.019 cm^3
• 极化性: 47.160763 Å^3
• 极化表面积: 88.83 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: 2.87
• LOG S: -5.71
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 6