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

• ChemBase编号: 378734
• 分子式: C15H23N7
• 平均质量: 301.39002
• 单一同位素质量: 301.20149377
• SMILES: n1n2c(cc1CN1CCC(c3n(cnn3)C)CC1)CNCC2
• Canonical SMILES: Cn1cnnc1C1CCN(CC1)Cc1nn2c(c1)CNCC2
• InChI: InChI=1S/C15H23N7/c1-20-11-17-18-15(20)12-2-5-21(6-3-12)10-13-8-14-9-16-4-7-22(14)19-13/h8,11-12,16H,2-7,9-10H2,1H3
• InChIKey: FPHWKMSEPUMCEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.458662
• LogD (pH = 7.4): -1.3521757
• Log P: -0.73167914
• 摩尔折射率: 98.443 cm^3
• 极化性: 32.438347 Å^3
• 极化表面积: 63.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.49
• LOG S: -0.43
• 极化表面积: 63.8 Å^2
• 可自由旋转的化学键: 3