N-[(4-fluorophenyl)methyl]-5-(methoxymethyl)-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 706337
• 分子式: C21H18FN5O2S
• 平均质量: 423.4633232
• 单一同位素质量: 423.11652406
• SMILES: n1(c(c(cn1)C(=O)NCc1ccc(F)cc1)COC)c1nc(c2sccc2)ccn1
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1cccs1)C(=O)NCc1ccc(cc1)F
• InChI: InChI=1S/C21H18FN5O2S/c1-29-13-18-16(20(28)24-11-14-4-6-15(22)7-5-14)12-25-27(18)21-23-9-8-17(26-21)19-3-2-10-30-19/h2-10,12H,11,13H2,1H3,(H,24,28)
• InChIKey: SFLBSFLNIKXDQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-5-(methoxymethyl)-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-5-(methoxymethyl)-1-[4-(thiophen-2-yl)pyrimidin-2-yl]pyrazole-4-carboxamide
• 别名: N-(4-fluorobenzyl)-5-(methoxymethyl)-1-[4-(2-thienyl)-2-pyrimidinyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.016678
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3618314
• LogD (pH = 7.4): 3.3618321
• Log P: 3.361833
• 摩尔折射率: 112.9328 cm^3
• 极化性: 42.899944 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.11
• LOG S: -6.13
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6