N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methylcyclohex-3-ene-1-carboxamide

• ChemBase编号: 596592
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: n1(ncc(c1)CN(C(=O)C1CC=CCC1)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(C(=O)C1CCC=CC1)C
• InChI: InChI=1S/C19H23N3O2/c1-21(19(23)16-7-4-3-5-8-16)13-15-12-20-22(14-15)17-9-6-10-18(11-17)24-2/h3-4,6,9-12,14,16H,5,7-8,13H2,1-2H3
• InChIKey: RHHMSVRGWXYABG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methylcyclohex-3-ene-1-carboxamide
• IUPAC传统名: N-{[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}-N-methylcyclohex-3-ene-1-carboxamide
• 别名: N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-3-cyclohexene-1-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.821233
• LogD (pH = 7.4): 2.8212643
• Log P: 2.8212647
• 摩尔折射率: 96.0156 cm^3
• 极化性: 36.73447 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 2.29
• LOG S: -3.53
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5