ethyl 4-({cyclopentyl[(3-methylthiophen-2-yl)methyl]amino}methyl)-1H-pyrazole-3-carboxylate

• ChemBase编号: 414365
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: c1(c(n[nH]c1)C(=O)OCC)CN(Cc1c(ccs1)C)C1CCCC1
• Canonical SMILES: CCOC(=O)c1n[nH]cc1CN(C1CCCC1)Cc1sccc1C
• InChI: InChI=1S/C18H25N3O2S/c1-3-23-18(22)17-14(10-19-20-17)11-21(15-6-4-5-7-15)12-16-13(2)8-9-24-16/h8-10,15H,3-7,11-12H2,1-2H3,(H,19,20)
• InChIKey: PQVGWFRCEIOYEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-({cyclopentyl[(3-methylthiophen-2-yl)methyl]amino}methyl)-1H-pyrazole-3-carboxylate
• IUPAC传统名: ethyl 4-({cyclopentyl[(3-methylthiophen-2-yl)methyl]amino}methyl)-1H-pyrazole-3-carboxylate
• 别名: ethyl 4-({cyclopentyl[(3-methyl-2-thienyl)methyl]amino}methyl)-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 9.97272
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.626645
• LogD (pH = 7.4): 3.3996131
• Log P: 4.161204
• 摩尔折射率: 97.6469 cm^3
• 极化性: 37.108845 Å^3
• 极化表面积: 58.22 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: 4
• 质子供体: 1
• Log P: 4.32
• LOG S: -4.41
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 8