methyl 4-({5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1H-pyrazol-3-yl}formamido)butanoate

• ChemBase编号: 394118
• 分子式: C15H21N5O3
• 平均质量: 319.35894
• 单一同位素质量: 319.16443956
• SMILES: n1(nc(cc1C)C)Cc1cc(n[nH]1)C(=O)NCCCC(=O)OC
• Canonical SMILES: COC(=O)CCCNC(=O)c1n[nH]c(c1)Cn1nc(cc1C)C
• InChI: InChI=1S/C15H21N5O3/c1-10-7-11(2)20(19-10)9-12-8-13(18-17-12)15(22)16-6-4-5-14(21)23-3/h7-8H,4-6,9H2,1-3H3,(H,16,22)(H,17,18)
• InChIKey: JZYXWXYNEHGUKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1H-pyrazol-3-yl}formamido)butanoate
• IUPAC传统名: methyl 4-({5-[(3,5-dimethylpyrazol-1-yl)methyl]-1H-pyrazol-3-yl}formamido)butanoate
• 别名: methyl 4-[({5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1H-pyrazol-3-yl}carbonyl)amino]butanoate

理论计算性质

JChem

• Acid pKa: 8.253831
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.28697938
• LogD (pH = 7.4): 0.23495756
• Log P: 0.2904136
• 摩尔折射率: 96.7913 cm^3
• 极化性: 31.72222 Å^3
• 极化表面积: 101.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.92
• LOG S: -5.34
• 极化表面积: 101.9 Å^2
• 可自由旋转的化学键: 7