N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 685729
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: c12n(c(cc(n1)C(=O)NCC1(c3ccc(cc3)OC)CCCC1)C(C)C)ncn2
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)CNC(=O)c1cc(C(C)C)n2c(n1)ncn2
• InChI: InChI=1S/C22H27N5O2/c1-15(2)19-12-18(26-21-24-14-25-27(19)21)20(28)23-13-22(10-4-5-11-22)16-6-8-17(29-3)9-7-16/h6-9,12,14-15H,4-5,10-11,13H2,1-3H3,(H,23,28)
• InChIKey: FJOPXAGNIRJIAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: 7-isopropyl-N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: 7-isopropyl-N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.915678
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7836235
• LogD (pH = 7.4): 3.783624
• Log P: 3.783624
• 摩尔折射率: 123.4536 cm^3
• 极化性: 42.241425 Å^3
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.2
• LOG S: -4.8
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 6