2-methyl-7-oxo-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase编号: 416815
• 分子式: C18H20N4O3S
• 平均质量: 372.4414
• 单一同位素质量: 372.12561152
• SMILES: n12c(=O)c(C(=O)N(Cc3cscc3)CC3OCCC3)c[nH]c1cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)[nH]cc(c2=O)C(=O)N(Cc1cscc1)CC1CCCO1
• InChI: InChI=1S/C18H20N4O3S/c1-12-7-16-19-8-15(18(24)22(16)20-12)17(23)21(9-13-4-6-26-11-13)10-14-3-2-5-25-14/h4,6-8,11,14,19H,2-3,5,9-10H2,1H3
• InChIKey: YFRFCGQGBQQWET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-7-oxo-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC传统名: 2-methyl-7-oxo-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)-4H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
• 别名: 2-methyl-7-oxo-N-(tetrahydrofuran-2-ylmethyl)-N-(3-thienylmethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 10.880222
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3880916
• LogD (pH = 7.4): 1.3879569
• Log P: 1.3880935
• 摩尔折射率: 99.0814 cm^3
• 极化性: 37.022156 Å^3
• 极化表面积: 76.46 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: 4
• 质子供体: 1
• Log P: -0.04
• LOG S: -3.19
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5