N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N,6-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 671422
• 分子式: C16H18N6O
• 平均质量: 310.35372
• 单一同位素质量: 310.15420923
• SMILES: c1(c2n(nc1)cc(cn2)C)C(=O)N(Cc1n[nH]c(c1)C1CC1)C
• Canonical SMILES: Cc1cnc2n(c1)ncc2C(=O)N(Cc1n[nH]c(c1)C1CC1)C
• InChI: InChI=1S/C16H18N6O/c1-10-6-17-15-13(7-18-22(15)8-10)16(23)21(2)9-12-5-14(20-19-12)11-3-4-11/h5-8,11H,3-4,9H2,1-2H3,(H,19,20)
• InChIKey: AMPZGFBHKRFETO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N,6-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N,6-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N,6-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.06792
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1977217
• LogD (pH = 7.4): 1.1978444
• Log P: 1.197846
• 摩尔折射率: 97.8075 cm^3
• 极化性: 31.822506 Å^3
• 极化表面积: 79.18 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: 1.14
• LOG S: -2.43
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 4