N-cyclopentyl-N-{[4-methoxy-3-(thiophen-2-ylmethoxy)phenyl]methyl}-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 603904
• 分子式: C27H30N4O3S
• 平均质量: 490.6171
• 单一同位素质量: 490.20386184
• SMILES: c1(nn2c(c1)nc(cc2C)C)C(=O)N(Cc1cc(OCc2sccc2)c(cc1)OC)C1CCCC1
• Canonical SMILES: COc1ccc(cc1OCc1cccs1)CN(C(=O)c1nn2c(c1)nc(cc2C)C)C1CCCC1
• InChI: InChI=1S/C27H30N4O3S/c1-18-13-19(2)31-26(28-18)15-23(29-31)27(32)30(21-7-4-5-8-21)16-20-10-11-24(33-3)25(14-20)34-17-22-9-6-12-35-22/h6,9-15,21H,4-5,7-8,16-17H2,1-3H3
• InChIKey: NVEGSPJLJZGWNC-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}-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-cyclopentyl-N-{[4-methoxy-3-(thiophen-2-ylmethoxy)phenyl]methyl}-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-cyclopentyl-N-[4-methoxy-3-(2-thienylmethoxy)benzyl]-5,7-dimethylpyrazolo[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): 5.0689297
• LogD (pH = 7.4): 5.068934
• Log P: 5.068934
• 摩尔折射率: 147.4693 cm^3
• 极化性: 51.96061 Å^3
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.31
• LOG S: -7.74
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 7