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

• ChemBase编号: 468959
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: n12nc(cc1CNCC2)CCC(=O)Nc1ccc(Cc2nnc([nH]2)C)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)Cc1nnc([nH]1)C)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C19H23N7O/c1-13-21-18(24-23-13)10-14-2-4-15(5-3-14)22-19(27)7-6-16-11-17-12-20-8-9-26(17)25-16/h2-5,11,20H,6-10,12H2,1H3,(H,22,27)(H,21,23,24)
• InChIKey: RIACNXDJTNUXRB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.254258
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.015287
• LogD (pH = 7.4): -0.34248856
• Log P: 0.10001329
• 摩尔折射率: 116.6543 cm^3
• 极化性: 38.75233 Å^3
• 极化表面积: 100.52 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: 3
• Log P: -0.55
• LOG S: -2.71
• 极化表面积: 100.52 Å^2
• 可自由旋转的化学键: 6