ethyl 4-{[(butan-2-yl)(thiophen-3-ylmethyl)amino]methyl}-1H-pyrazole-3-carboxylate

• ChemBase编号: 636833
• 分子式: C16H23N3O2S
• 平均质量: 321.43772
• 单一同位素质量: 321.15109799
• SMILES: c1(c(n[nH]c1)C(=O)OCC)CN(Cc1cscc1)C(CC)C
• Canonical SMILES: CCOC(=O)c1n[nH]cc1CN(C(CC)C)Cc1cscc1
• InChI: InChI=1S/C16H23N3O2S/c1-4-12(3)19(9-13-6-7-22-11-13)10-14-8-17-18-15(14)16(20)21-5-2/h6-8,11-12H,4-5,9-10H2,1-3H3,(H,17,18)
• InChIKey: OLCLYJOKKURHMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[(butan-2-yl)(thiophen-3-ylmethyl)amino]methyl}-1H-pyrazole-3-carboxylate
• IUPAC传统名: ethyl 4-{[sec-butyl(thiophen-3-ylmethyl)amino]methyl}-1H-pyrazole-3-carboxylate
• 别名: ethyl 4-{[sec-butyl(3-thienylmethyl)amino]methyl}-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 9.966957
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.505405
• LogD (pH = 7.4): 3.1689742
• Log P: 3.5657823
• 摩尔折射率: 90.0998 cm^3
• 极化性: 34.236046 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.76
• LOG S: -3.75
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 9