3-[5-({[1-(4-methylphenyl)ethyl]carbamoyl}methyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid

• ChemBase编号: 787623
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n12c(cc(n1)CCC(=O)O)CN(CC(=O)NC(c1ccc(cc1)C)C)CC2
• Canonical SMILES: O=C(NC(c1ccc(cc1)C)C)CN1CCn2c(C1)cc(n2)CCC(=O)O
• InChI: InChI=1S/C20H26N4O3/c1-14-3-5-16(6-4-14)15(2)21-19(25)13-23-9-10-24-18(12-23)11-17(22-24)7-8-20(26)27/h3-6,11,15H,7-10,12-13H2,1-2H3,(H,21,25)(H,26,27)
• InChIKey: BFBCYKXVYVMSNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-({[1-(4-methylphenyl)ethyl]carbamoyl}methyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
• IUPAC传统名: 3-[5-({[1-(4-methylphenyl)ethyl]carbamoyl}methyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
• 别名: 3-[5-(2-{[1-(4-methylphenyl)ethyl]amino}-2-oxoethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.8026145
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.22381553
• LogD (pH = 7.4): -1.6495036
• Log P: 0.04708585
• 摩尔折射率: 113.7735 cm^3
• 极化性: 39.353184 Å^3
• 极化表面积: 87.46 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: 5
• 质子供体: 2
• Log P: 1.34
• LOG S: -3.04
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 7