2-{[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-N-propyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase编号: 830116
• 分子式: C19H30N8O
• 平均质量: 386.4945
• 单一同位素质量: 386.25425762
• SMILES: c12n(nc(c1)CN1CCC(c3n(cnn3)C)CC1)CCN(C(=O)NCCC)C2
• Canonical SMILES: CCCNC(=O)N1CCn2c(C1)cc(n2)CN1CCC(CC1)c1nncn1C
• InChI: InChI=1S/C19H30N8O/c1-3-6-20-19(28)26-9-10-27-17(13-26)11-16(23-27)12-25-7-4-15(5-8-25)18-22-21-14-24(18)2/h11,14-15H,3-10,12-13H2,1-2H3,(H,20,28)
• InChIKey: QXOLNEWQFQEDMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-N-propyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC传统名: 2-{[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-N-propyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• 别名: 2-{[4-(4-methyl-4H-1,2,4-triazol-3-yl)-1-piperidinyl]methyl}-N-propyl-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

理论计算性质

JChem

• Acid pKa: 15.04212
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0395198
• LogD (pH = 7.4): -0.5587115
• Log P: -0.35227603
• 摩尔折射率: 120.8549 cm^3
• 极化性: 40.725376 Å^3
• 极化表面积: 84.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.41
• LOG S: -2.98
• 极化表面积: 84.11 Å^2
• 可自由旋转的化学键: 5