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

• ChemBase编号: 780292
• 分子式: C17H23N7O2
• 平均质量: 357.41022
• 单一同位素质量: 357.19132301
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)NC(c1n(cnn1)CCCOC)C)C
• Canonical SMILES: COCCCn1cnnc1C(NC(=O)c1cc(C)n2c(n1)cc(n2)C)C
• InChI: InChI=1S/C17H23N7O2/c1-11-8-15-20-14(9-12(2)24(15)22-11)17(25)19-13(3)16-21-18-10-23(16)6-5-7-26-4/h8-10,13H,5-7H2,1-4H3,(H,19,25)
• InChIKey: PWESUSWEYGAZPI-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}-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: N-{1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl}-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.091347
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.03208808
• LogD (pH = 7.4): -0.031790648
• Log P: -0.031786777
• 摩尔折射率: 109.528 cm^3
• 极化性: 36.00976 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: 0.17
• LOG S: -3.26
• 极化表面积: 99.23 Å^2
• 可自由旋转的化学键: 7