5,7-dimethyl-N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 499988
• 分子式: C27H30N4O3S
• 平均质量: 490.6171
• 单一同位素质量: 490.20386184
• SMILES: c12n(nc(c1)C(=O)N(Cc1cc(OCCc3cscc3)ccc1)CC1OCCC1)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)cc(n2)C(=O)N(Cc1cccc(c1)OCCc1cscc1)CC1CCCO1
• InChI: InChI=1S/C27H30N4O3S/c1-19-13-20(2)31-26(28-19)15-25(29-31)27(32)30(17-24-7-4-10-33-24)16-22-5-3-6-23(14-22)34-11-8-21-9-12-35-18-21/h3,5-6,9,12-15,18,24H,4,7-8,10-11,16-17H2,1-2H3
• InChIKey: BUELGDWEEPROKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,7-dimethyl-N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: 5,7-dimethyl-N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: 5,7-dimethyl-N-(tetrahydro-2-furanylmethyl)-N-{3-[2-(3-thienyl)ethoxy]benzyl}pyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.4467096
• LogD (pH = 7.4): 4.446714
• Log P: 4.446714
• 摩尔折射率: 147.8185 cm^3
• 极化性: 51.89456 Å^3
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.16
• LOG S: -6.97
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 9