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

• ChemBase编号: 782610
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NCCn1nc(c(c1C)CC)C
• Canonical SMILES: CCc1c(C)nn(c1C)CCNC(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C18H24N6O/c1-5-14-12(2)22-24(13(14)3)10-8-19-18(25)16-11-15(20-21-16)17-7-6-9-23(17)4/h6-7,9,11H,5,8,10H2,1-4H3,(H,19,25)(H,20,21)
• InChIKey: DALIDZAMUHLJAE-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-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethyl]-5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.37617
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0442858
• LogD (pH = 7.4): 2.042403
• Log P: 2.0468867
• 摩尔折射率: 110.271 cm^3
• 极化性: 37.600163 Å^3
• 极化表面积: 80.53 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: 1.65
• LOG S: -3.09
• 极化表面积: 80.53 Å^2
• 可自由旋转的化学键: 6