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

• ChemBase编号: 384587
• 分子式: C20H21FN4O2
• 平均质量: 368.4047432
• 单一同位素质量: 368.16485415
• SMILES: c1(c(CN(Cc2ccc(F)cc2)Cc2ccncc2)c[nH]n1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1n[nH]cc1CN(Cc1ccc(cc1)F)Cc1ccncc1
• InChI: InChI=1S/C20H21FN4O2/c1-2-27-20(26)19-17(11-23-24-19)14-25(13-16-7-9-22-10-8-16)12-15-3-5-18(21)6-4-15/h3-11H,2,12-14H2,1H3,(H,23,24)
• InChIKey: QSLINHAAINIXCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.965275
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.306661
• LogD (pH = 7.4): 3.1072006
• Log P: 3.1389375
• 摩尔折射率: 101.9747 cm^3
• 极化性: 38.410156 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: 3.06
• LOG S: -2.19
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 9