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

• ChemBase编号: 787857
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n12c(cc(nc1cc(n2)C)c1ccccc1)N1CC(C(=O)N)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)c1cc(nc2n1nc(c2)C)c1ccccc1
• InChI: InChI=1S/C19H21N5O/c1-13-10-17-21-16(14-6-3-2-4-7-14)11-18(24(17)22-13)23-9-5-8-15(12-23)19(20)25/h2-4,6-7,10-11,15H,5,8-9,12H2,1H3,(H2,20,25)
• InChIKey: SAPAUPSBSUFZRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.038801
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4365096
• LogD (pH = 7.4): 2.4368248
• Log P: 2.4368289
• 摩尔折射率: 106.8613 cm^3
• 极化性: 37.766132 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: 1.7
• LOG S: -3.1
• 极化表面积: 76.52 Å^2
• 可自由旋转的化学键: 3