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

• ChemBase编号: 614756
• 分子式: C17H23N3O3S
• 平均质量: 349.44782
• 单一同位素质量: 349.14601261
• SMILES: c1(c(CN(Cc2cscc2)CC2OCCC2)c[nH]n1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1n[nH]cc1CN(Cc1cscc1)CC1CCCO1
• InChI: InChI=1S/C17H23N3O3S/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/h5,7-8,12,15H,2-4,6,9-11H2,1H3,(H,18,19)
• InChIKey: JRUXMIKYNRNOJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.96551
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4879587
• LogD (pH = 7.4): 2.6124663
• Log P: 2.6884658
• 摩尔折射率: 94.6631 cm^3
• 极化性: 36.067013 Å^3
• 极化表面积: 67.45 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: 3.03
• LOG S: -3.33
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 9