N-cyclopentyl-N-{[4-methoxy-3-(thiophen-2-ylmethoxy)phenyl]methyl}-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 782378
• 分子式: C24H25N5O3S
• 平均质量: 463.552
• 单一同位素质量: 463.16781069
• SMILES: c1(nc2n(n1)cccn2)C(=O)N(Cc1cc(OCc2sccc2)c(cc1)OC)C1CCCC1
• Canonical SMILES: COc1ccc(cc1OCc1cccs1)CN(C(=O)c1nc2n(n1)cccn2)C1CCCC1
• InChI: InChI=1S/C24H25N5O3S/c1-31-20-10-9-17(14-21(20)32-16-19-8-4-13-33-19)15-28(18-6-2-3-7-18)23(30)22-26-24-25-11-5-12-29(24)27-22/h4-5,8-14,18H,2-3,6-7,15-16H2,1H3
• InChIKey: LCHCBYIMTGXLNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-{[4-methoxy-3-(thiophen-2-ylmethoxy)phenyl]methyl}-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-cyclopentyl-N-{[4-methoxy-3-(thiophen-2-ylmethoxy)phenyl]methyl}-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-cyclopentyl-N-[4-methoxy-3-(2-thienylmethoxy)benzyl][1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.584139
• LogD (pH = 7.4): 4.584139
• Log P: 4.584139
• 摩尔折射率: 137.5923 cm^3
• 极化性: 47.59462 Å^3
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.29
• LOG S: -4.86
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 7