N-[1-(cyclohex-3-en-1-ylmethyl)-1H-pyrazol-5-yl]-2-[3-(3-methylpyrazin-2-yl)-1H-pyrazol-1-yl]acetamide

• ChemBase编号: 744370
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: c1(nn(CC(=O)Nc2n(ncc2)CC2CC=CCC2)cc1)c1nccnc1C
• Canonical SMILES: O=C(Nc1ccnn1CC1CCC=CC1)Cn1ccc(n1)c1nccnc1C
• InChI: InChI=1S/C20H23N7O/c1-15-20(22-11-10-21-15)17-8-12-26(25-17)14-19(28)24-18-7-9-23-27(18)13-16-5-3-2-4-6-16/h2-3,7-12,16H,4-6,13-14H2,1H3,(H,24,28)
• InChIKey: PFNUHCVAZAPNOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohex-3-en-1-ylmethyl)-1H-pyrazol-5-yl]-2-[3-(3-methylpyrazin-2-yl)-1H-pyrazol-1-yl]acetamide
• IUPAC传统名: N-[2-(cyclohex-3-en-1-ylmethyl)pyrazol-3-yl]-2-[3-(3-methylpyrazin-2-yl)pyrazol-1-yl]acetamide
• 别名: N-[1-(3-cyclohexen-1-ylmethyl)-1H-pyrazol-5-yl]-2-[3-(3-methyl-2-pyrazinyl)-1H-pyrazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.052258
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.697763
• LogD (pH = 7.4): 1.697853
• Log P: 1.6978551
• 摩尔折射率: 129.0115 cm^3
• 极化性: 41.193813 Å^3
• 极化表面积: 90.52 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: 5
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.8
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 6