N-{[5-(quinolin-6-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}acetamide

• ChemBase编号: 468616
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n12c(cc(n1)CNC(=O)C)CN(Cc1cc3c(nccc3)cc1)CC2
• Canonical SMILES: CC(=O)NCc1nn2c(c1)CN(CC2)Cc1ccc2c(c1)cccn2
• InChI: InChI=1S/C19H21N5O/c1-14(25)21-11-17-10-18-13-23(7-8-24(18)22-17)12-15-4-5-19-16(9-15)3-2-6-20-19/h2-6,9-10H,7-8,11-13H2,1H3,(H,21,25)
• InChIKey: BBLFKSUPWXPLGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.322313
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5497822
• LogD (pH = 7.4): 0.85091454
• Log P: 0.99919355
• 摩尔折射率: 107.3415 cm^3
• 极化性: 38.160538 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: -0.4
• LOG S: -2.61
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4