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

• ChemBase编号: 461691
• 分子式: C17H19N3O3S
• 平均质量: 345.41606
• 单一同位素质量: 345.11471248
• SMILES: c1(c(CN(Cc2cscc2)Cc2occc2)c[nH]n1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1n[nH]cc1CN(Cc1ccsc1)Cc1ccco1
• InChI: InChI=1S/C17H19N3O3S/c1-2-22-17(21)16-14(8-18-19-16)10-20(9-13-5-7-24-12-13)11-15-4-3-6-23-15/h3-8,12H,2,9-11H2,1H3,(H,18,19)
• InChIKey: JQOLJHWZAUKBGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.965247
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2877262
• LogD (pH = 7.4): 3.0276692
• Log P: 3.0545967
• 摩尔折射率: 93.4119 cm^3
• 极化性: 35.195107 Å^3
• 极化表面积: 71.36 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: 5
• 质子供体: 1
• Log P: 3.24
• LOG S: -3.48
• 极化表面积: 71.36 Å^2
• 可自由旋转的化学键: 9