1-{2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}piperidine-4-carboxamide

• ChemBase编号: 712450
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n12c(nc(cc1N1CCC(C(=O)N)CC1)c1ccccc1)c(c(n2)C)C
• Canonical SMILES: NC(=O)C1CCN(CC1)c1cc(nc2n1nc(c2C)C)c1ccccc1
• InChI: InChI=1S/C20H23N5O/c1-13-14(2)23-25-18(24-10-8-16(9-11-24)19(21)26)12-17(22-20(13)25)15-6-4-3-5-7-15/h3-7,12,16H,8-11H2,1-2H3,(H2,21,26)
• InChIKey: DECXOYDANNWLQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}piperidine-4-carboxamide
• IUPAC传统名: 1-{2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}piperidine-4-carboxamide
• 别名: 1-(2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.748075
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7940726
• LogD (pH = 7.4): 2.7943394
• Log P: 2.7943428
• 摩尔折射率: 112.0565 cm^3
• 极化性: 39.52824 Å^3
• 极化表面积: 76.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.57
• 极化表面积: 76.52 Å^2
• 可自由旋转的化学键: 3