butyl(methyl)({5-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)amine

• ChemBase编号: 684988
• 分子式: C21H29N7O
• 平均质量: 395.50126
• 单一同位素质量: 395.24335858
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)N1Cc2n(nc(c2)CN(CCCC)C)CC1
• Canonical SMILES: CCCCN(Cc1nn2c(c1)CN(CC2)C(=O)c1[nH]nc(c1)c1cccn1C)C
• InChI: InChI=1S/C21H29N7O/c1-4-5-8-25(2)14-16-12-17-15-27(10-11-28(17)24-16)21(29)19-13-18(22-23-19)20-7-6-9-26(20)3/h6-7,9,12-13H,4-5,8,10-11,14-15H2,1-3H3,(H,22,23)
• InChIKey: GPYGADABXXKXKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: butyl(methyl)({5-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)amine
• IUPAC传统名: butyl(methyl)({5-[5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carbonyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)amine
• 别名: N-methyl-N-[(5-{[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]carbonyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-1-butanamine

理论计算性质

JChem

• Acid pKa: 9.351697
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.24291672
• LogD (pH = 7.4): 1.4746364
• Log P: 1.8166336
• 摩尔折射率: 126.1105 cm^3
• 极化性: 44.15514 Å^3
• 极化表面积: 74.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.27
• LOG S: -3.62
• 极化表面积: 74.98 Å^2
• 可自由旋转的化学键: 7