N-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 526731
• 分子式: C18H23N5OS
• 平均质量: 357.47312
• 单一同位素质量: 357.16233138
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)NCCn1nc(c(c1C)CC)C
• Canonical SMILES: CCc1c(C)nn(c1C)CCNC(=O)c1[nH]nc(c1)c1ccc(s1)C
• InChI: InChI=1S/C18H23N5OS/c1-5-14-12(3)22-23(13(14)4)9-8-19-18(24)16-10-15(20-21-16)17-7-6-11(2)25-17/h6-7,10H,5,8-9H2,1-4H3,(H,19,24)(H,20,21)
• InChIKey: PJOTXYHSHOYIPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethyl]-5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-3-(5-methyl-2-thienyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.9933195
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.24366
• LogD (pH = 7.4): 3.2356339
• Log P: 3.2463343
• 摩尔折射率: 112.6842 cm^3
• 极化性: 38.56794 Å^3
• 极化表面积: 75.6 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: 2
• Log P: 2.79
• LOG S: -4.19
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6