3-{4-[({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl)amino)methyl]-1H-pyrazol-1-yl}propanoic acid

• ChemBase编号: 823474
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: c1(n[nH]c2c1CCC2)CN(Cc1cn(nc1)CCC(=O)O)C
• Canonical SMILES: CN(Cc1n[nH]c2c1CCC2)Cc1cnn(c1)CCC(=O)O
• InChI: InChI=1S/C15H21N5O2/c1-19(10-14-12-3-2-4-13(12)17-18-14)8-11-7-16-20(9-11)6-5-15(21)22/h7,9H,2-6,8,10H2,1H3,(H,17,18)(H,21,22)
• InChIKey: MPVBCSURMLOKEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl)amino)methyl]-1H-pyrazol-1-yl}propanoic acid
• IUPAC传统名: 3-{4-[({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl)amino)methyl]pyrazol-1-yl}propanoic acid
• 别名: 3-(4-{[methyl(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)amino]methyl}-1H-pyrazol-1-yl)propanoic acid

理论计算性质

JChem

• Acid pKa: 3.7324116
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5295386
• LogD (pH = 7.4): -2.2515366
• Log P: -1.5147866
• 摩尔折射率: 94.9786 cm^3
• 极化性: 31.291874 Å^3
• 极化表面积: 87.04 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: 0.82
• LOG S: -4.18
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 7