1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)piperidine-2-carboxamide

• ChemBase编号: 711587
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c12c(cnn1cc(cn2)CN1C(C(=O)N)CCCC1)c1ccccc1
• Canonical SMILES: NC(=O)C1CCCCN1Cc1cnc2n(c1)ncc2c1ccccc1
• InChI: InChI=1S/C19H21N5O/c20-18(25)17-8-4-5-9-23(17)12-14-10-21-19-16(11-22-24(19)13-14)15-6-2-1-3-7-15/h1-3,6-7,10-11,13,17H,4-5,8-9,12H2,(H2,20,25)
• InChIKey: PZEMOKYDSQVTLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)piperidine-2-carboxamide
• IUPAC传统名: 1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)piperidine-2-carboxamide
• 别名: 1-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]piperidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.798229
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.69138366
• LogD (pH = 7.4): 1.8848475
• Log P: 1.9749578
• 摩尔折射率: 107.2466 cm^3
• 极化性: 38.242638 Å^3
• 极化表面积: 76.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.05
• LOG S: -3.0
• 极化表面积: 76.52 Å^2
• 可自由旋转的化学键: 4