N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 314349
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: c1(C(=O)N(C(c2nc(cs2)C)C)C)n[nH]c(c1)COc1ccccc1
• Canonical SMILES: Cc1csc(n1)C(N(C(=O)c1n[nH]c(c1)COc1ccccc1)C)C
• InChI: InChI=1S/C18H20N4O2S/c1-12-11-25-17(19-12)13(2)22(3)18(23)16-9-14(20-21-16)10-24-15-7-5-4-6-8-15/h4-9,11,13H,10H2,1-3H3,(H,20,21)
• InChIKey: IOGRBTGAJLQQKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• 别名: N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.076086
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6045034
• LogD (pH = 7.4): 2.6037486
• Log P: 2.6046424
• 摩尔折射率: 97.4319 cm^3
• 极化性: 36.76466 Å^3
• 极化表面积: 71.11 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: 4
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.29
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6