N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-5-(methoxymethyl)-N-methylthiophene-2-carboxamide

• ChemBase编号: 475423
• 分子式: C18H18FN3O2S
• 平均质量: 359.4178232
• 单一同位素质量: 359.11037605
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN(C(=O)c1sc(cc1)COC)C
• Canonical SMILES: COCc1ccc(s1)C(=O)N(Cc1c[nH]nc1c1ccc(cc1)F)C
• InChI: InChI=1S/C18H18FN3O2S/c1-22(18(23)16-8-7-15(25-16)11-24-2)10-13-9-20-21-17(13)12-3-5-14(19)6-4-12/h3-9H,10-11H2,1-2H3,(H,20,21)
• InChIKey: UDAZCVMHRWHIKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-5-(methoxymethyl)-N-methylthiophene-2-carboxamide
• IUPAC传统名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-5-(methoxymethyl)-N-methylthiophene-2-carboxamide
• 别名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-5-(methoxymethyl)-N-methylthiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.496699
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.396649
• LogD (pH = 7.4): 3.396769
• Log P: 3.3967705
• 摩尔折射率: 96.4515 cm^3
• 极化性: 36.90159 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.71
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6