N-[1-(cyclohex-1-en-1-yl)ethyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 829792
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)NC(C1=CCCCC1)C
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)NC(C1=CCCCC1)C
• InChI: InChI=1S/C19H23N3O2/c1-13(14-7-4-3-5-8-14)20-19(23)18-12-17(21-22-18)15-9-6-10-16(11-15)24-2/h6-7,9-13H,3-5,8H2,1-2H3,(H,20,23)(H,21,22)
• InChIKey: VPQUASKXJKKICU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohex-1-en-1-yl)ethyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[1-(cyclohex-1-en-1-yl)ethyl]-5-(3-methoxyphenyl)-2H-pyrazole-3-carboxamide
• 别名: N-[1-(1-cyclohexen-1-yl)ethyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.3534
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3503077
• LogD (pH = 7.4): 3.345694
• Log P: 3.3503842
• 摩尔折射率: 95.7622 cm^3
• 极化性: 37.21345 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.92
• LOG S: -4.07
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 5