N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 684672
• 分子式: C18H25N7O2
• 平均质量: 371.4368
• 单一同位素质量: 371.20697308
• SMILES: c12n(nc(c1C(=O)NC(c1n(cnn1)CCCOC)C)C)c(cc(n2)C)C
• Canonical SMILES: COCCCn1cnnc1C(NC(=O)c1c(C)nn2c1nc(C)cc2C)C
• InChI: InChI=1S/C18H25N7O2/c1-11-9-12(2)25-17(20-11)15(13(3)23-25)18(26)21-14(4)16-22-19-10-24(16)7-6-8-27-5/h9-10,14H,6-8H2,1-5H3,(H,21,26)
• InChIKey: SBJKFKCJAKRHBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-{1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl}-2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.82801
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.28643095
• LogD (pH = 7.4): -0.28627044
• Log P: -0.28626692
• 摩尔折射率: 114.4915 cm^3
• 极化性: 37.767628 Å^3
• 极化表面积: 99.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.37
• LOG S: -3.08
• 极化表面积: 99.23 Å^2
• 可自由旋转的化学键: 7