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

• ChemBase编号: 517213
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: c1(c(CN(Cc2cscc2)Cc2cnccc2)c[nH]n1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1n[nH]cc1CN(Cc1cscc1)Cc1cccnc1
• InChI: InChI=1S/C18H20N4O2S/c1-2-24-18(23)17-16(9-20-21-17)12-22(11-15-5-7-25-13-15)10-14-4-3-6-19-8-14/h3-9,13H,2,10-12H2,1H3,(H,20,21)
• InChIKey: SSZAFRFPBRFBFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.965258
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.02305
• LogD (pH = 7.4): 2.7506876
• Log P: 2.7766776
• 摩尔折射率: 98.8641 cm^3
• 极化性: 37.405567 Å^3
• 极化表面积: 71.11 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: 2.57
• LOG S: -1.68
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 9