1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine

• ChemBase编号: 725920
• 分子式: C18H25N7
• 平均质量: 339.438
• 单一同位素质量: 339.21714384
• SMILES: c12n(ncc1CN1CCC(Cc3n(cnn3)C)CC1)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)CN1CCC(CC1)Cc1nncn1C
• InChI: InChI=1S/C18H25N7/c1-13-8-14(2)25-18(21-13)16(10-20-25)11-24-6-4-15(5-7-24)9-17-22-19-12-23(17)3/h8,10,12,15H,4-7,9,11H2,1-3H3
• InChIKey: JBYBLBASXJDNMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine
• IUPAC传统名: 1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine
• 别名: 5,7-dimethyl-3-({4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}methyl)pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8559809
• LogD (pH = 7.4): -0.08708484
• Log P: 0.65142363
• 摩尔折射率: 110.9372 cm^3
• 极化性: 36.814217 Å^3
• 极化表面积: 64.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.33
• LOG S: -1.8
• 极化表面积: 64.14 Å^2
• 可自由旋转的化学键: 4