methyl[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}amine

• ChemBase编号: 780227
• 分子式: C14H23N7
• 平均质量: 289.37932
• 单一同位素质量: 289.20149377
• SMILES: n1n2c(cc1CN(Cc1n(cnn1)CCC)C)CNCC2
• Canonical SMILES: CCCn1cnnc1CN(Cc1cc2n(n1)CCNC2)C
• InChI: InChI=1S/C14H23N7/c1-3-5-20-11-16-17-14(20)10-19(2)9-12-7-13-8-15-4-6-21(13)18-12/h7,11,15H,3-6,8-10H2,1-2H3
• InChIKey: COAQUHXDEVRFGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}amine
• IUPAC传统名: methyl[(4-propyl-1,2,4-triazol-3-yl)methyl]{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}amine
• 别名: N-methyl-1-(4-propyl-4H-1,2,4-triazol-3-yl)-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6114953
• LogD (pH = 7.4): -0.8752419
• Log P: -0.44747615
• 摩尔折射率: 95.4183 cm^3
• 极化性: 31.39895 Å^3
• 极化表面积: 63.8 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: 5
• 质子供体: 1
• Log P: -0.38
• LOG S: -1.29
• 极化表面积: 63.8 Å^2
• 可自由旋转的化学键: 6