3-(5-{2-[methyl(1-methylpiperidin-4-yl)amino]acetyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)propanoic acid

• ChemBase编号: 345984
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(C(=O)CN(C1CCN(CC1)C)C)C2
• Canonical SMILES: CN1CCC(CC1)N(CC(=O)N1CCn2c(C1)cc(n2)CCC(=O)O)C
• InChI: InChI=1S/C18H29N5O3/c1-20-7-5-15(6-8-20)21(2)13-17(24)22-9-10-23-16(12-22)11-14(19-23)3-4-18(25)26/h11,15H,3-10,12-13H2,1-2H3,(H,25,26)
• InChIKey: GEJVIBWPFQCEMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{2-[methyl(1-methylpiperidin-4-yl)amino]acetyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)propanoic acid
• IUPAC传统名: 3-(5-{2-[methyl(1-methylpiperidin-4-yl)amino]acetyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)propanoic acid
• 别名: 3-{5-[N-methyl-N-(1-methyl-4-piperidinyl)glycyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.461065
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.5258865
• LogD (pH = 7.4): -3.5871627
• Log P: -3.566977
• 摩尔折射率: 110.0487 cm^3
• 极化性: 38.10501 Å^3
• 极化表面积: 81.91 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: 6
• 质子供体: 1
• Log P: -0.48
• LOG S: -2.75
• 极化表面积: 81.91 Å^2
• 可自由旋转的化学键: 6