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

• ChemBase编号: 326972
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: n1(ncc(c1)C(=O)NCCCc1c(ncs1)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)NCCCc1scnc1C
• InChI: InChI=1S/C18H20N4O2S/c1-13-17(25-12-20-13)8-5-9-19-18(23)14-10-21-22(11-14)15-6-3-4-7-16(15)24-2/h3-4,6-7,10-12H,5,8-9H2,1-2H3,(H,19,23)
• InChIKey: TZMJUHVUOUQVKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.311483
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3556733
• LogD (pH = 7.4): 2.35601
• Log P: 2.3560147
• 摩尔折射率: 98.5646 cm^3
• 极化性: 37.425358 Å^3
• 极化表面积: 69.04 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: 4
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.22
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7