N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-N-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 466809
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: n12c(cc(nc1ccn2)c1ccccc1)N(Cc1n(cnn1)CCOC)C
• Canonical SMILES: COCCn1cnnc1CN(c1cc(nc2n1ncc2)c1ccccc1)C
• InChI: InChI=1S/C19H21N7O/c1-24(13-18-23-20-14-25(18)10-11-27-2)19-12-16(15-6-4-3-5-7-15)22-17-8-9-21-26(17)19/h3-9,12,14H,10-11,13H2,1-2H3
• InChIKey: XUFZKUMLQVKBEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-N-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-{[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl}-N-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-N-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7786496
• LogD (pH = 7.4): 1.7787997
• Log P: 1.7788016
• 摩尔折射率: 115.2705 cm^3
• 极化性: 39.816048 Å^3
• 极化表面积: 73.37 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: 5
• 质子供体: 0
• Log P: 1.63
• LOG S: -3.24
• 极化表面积: 73.37 Å^2
• 可自由旋转的化学键: 7