N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 518984
• 分子式: C19H18N6
• 平均质量: 330.38642
• 单一同位素质量: 330.15929461
• SMILES: n12c(nc(cc1NCc1n[nH]c(c1)C1CC1)c1ccccc1)ccn2
• Canonical SMILES: c1ccc(cc1)c1cc(NCc2n[nH]c(c2)C2CC2)n2c(n1)ccn2
• InChI: InChI=1S/C19H18N6/c1-2-4-13(5-3-1)16-11-19(25-18(22-16)8-9-21-25)20-12-15-10-17(24-23-15)14-6-7-14/h1-5,8-11,14,20H,6-7,12H2,(H,23,24)
• InChIKey: NEGLCGLUVKRUID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• Acid pKa: 14.0715275
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9814157
• LogD (pH = 7.4): 2.981575
• Log P: 2.9815772
• 摩尔折射率: 108.1058 cm^3
• 极化性: 37.44175 Å^3
• 极化表面积: 70.9 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: 3
• 质子供体: 2
• Log P: 3.17
• LOG S: -4.32
• 极化表面积: 70.9 Å^2
• 可自由旋转的化学键: 5