N-cyclopropyl-2-methyl-7-oxo-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase编号: 782309
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: n12c(=O)c(C(=O)N(Cc3c(n(nc3C)C)C)C3CC3)c[nH]c1cc(n2)C
• Canonical SMILES: Cc1cc2n(n1)c(=O)c(c[nH]2)C(=O)N(C1CC1)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C18H22N6O2/c1-10-7-16-19-8-14(18(26)24(16)20-10)17(25)23(13-5-6-13)9-15-11(2)21-22(4)12(15)3/h7-8,13,19H,5-6,9H2,1-4H3
• InChIKey: WYBJVUOZVMFELC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-methyl-7-oxo-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC传统名: N-cyclopropyl-2-methyl-7-oxo-N-[(trimethylpyrazol-4-yl)methyl]-4H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
• 别名: N-cyclopropyl-2-methyl-7-oxo-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 10.879599
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.41134605
• LogD (pH = 7.4): 0.41325563
• Log P: 0.41341853
• 摩尔折射率: 109.5767 cm^3
• 极化性: 36.063995 Å^3
• 极化表面积: 85.05 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: -0.55
• LOG S: -2.62
• 极化表面积: 88.29 Å^2
• 可自由旋转的化学键: 4