N-methyl-5-(propan-2-yl)-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 669219
• 分子式: C16H23N7
• 平均质量: 313.40072
• 单一同位素质量: 313.20149377
• SMILES: n12c(cc(nc1ccn2)C(C)C)N(Cc1n(cnn1)CCC)C
• Canonical SMILES: CCCn1cnnc1CN(c1cc(nc2n1ncc2)C(C)C)C
• InChI: InChI=1S/C16H23N7/c1-5-8-22-11-17-20-15(22)10-21(4)16-9-13(12(2)3)19-14-6-7-18-23(14)16/h6-7,9,11-12H,5,8,10H2,1-4H3
• InChIKey: ZEOIGLHVXMCKTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-(propan-2-yl)-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-isopropyl-N-methyl-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-isopropyl-N-methyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0467613
• LogD (pH = 7.4): 2.046922
• Log P: 2.046924
• 摩尔折射率: 102.5283 cm^3
• 极化性: 33.628593 Å^3
• 极化表面积: 64.14 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: 4
• 质子供体: 0
• Log P: 2.2
• LOG S: -3.36
• 极化表面积: 64.14 Å^2
• 可自由旋转的化学键: 6