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

• ChemBase编号: 498848
• 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(OCCc3sccc3)ccc1)CC1OCCC1)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)cc(n2)C(=O)N(Cc1cccc(c1)OCCc1cccs1)CC1CCCO1
• InChI: InChI=1S/C27H30N4O3S/c1-19-14-20(2)31-26(28-19)16-25(29-31)27(32)30(18-23-8-4-11-33-23)17-21-6-3-7-22(15-21)34-12-10-24-9-5-13-35-24/h3,5-7,9,13-16,23H,4,8,10-12,17-18H2,1-2H3
• InChIKey: MYYOGZRDZQWLGF-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-2-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-2-yl)ethoxy]phenyl}methyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: 5,7-dimethyl-N-(tetrahydro-2-furanylmethyl)-N-{3-[2-(2-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): 4.5791492
• LogD (pH = 7.4): 4.5791535
• Log P: 4.5791535
• 摩尔折射率: 147.713 cm^3
• 极化性: 51.89769 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: -7.01
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 9