3-(3-methoxyphenyl)-N-[2-(trimethyl-1H-pyrazol-1-yl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 711120
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(c(n[nH]c1)c1cc(OC)ccc1)C(=O)NCCn1nc(c(c1C)C)C
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)NCCn1nc(c(c1C)C)C
• InChI: InChI=1S/C19H23N5O2/c1-12-13(2)23-24(14(12)3)9-8-20-19(25)17-11-21-22-18(17)15-6-5-7-16(10-15)26-4/h5-7,10-11H,8-9H2,1-4H3,(H,20,25)(H,21,22)
• InChIKey: PIZQHEYJXAVDMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxyphenyl)-N-[2-(trimethyl-1H-pyrazol-1-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-(3-methoxyphenyl)-N-[2-(trimethylpyrazol-1-yl)ethyl]-1H-pyrazole-4-carboxamide
• 别名: 3-(3-methoxyphenyl)-N-[2-(3,4,5-trimethyl-1H-pyrazol-1-yl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.753447
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2983851
• LogD (pH = 7.4): 2.2991447
• Log P: 2.3010845
• 摩尔折射率: 112.7227 cm^3
• 极化性: 38.813477 Å^3
• 极化表面积: 84.83 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: 2
• Log P: 2.39
• LOG S: -3.82
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 6