N-[2-(cyclohex-1-en-1-yl)ethyl]-1,3-dimethyl-N-[(2-methylphenyl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 819668
• 分子式: C22H29N3O
• 平均质量: 351.48516
• 单一同位素质量: 351.23106256
• SMILES: c1(n(nc(c1)C)C)C(=O)N(Cc1c(C)cccc1)CCC1=CCCCC1
• Canonical SMILES: Cc1nn(c(c1)C(=O)N(Cc1ccccc1C)CCC1=CCCCC1)C
• InChI: InChI=1S/C22H29N3O/c1-17-9-7-8-12-20(17)16-25(14-13-19-10-5-4-6-11-19)22(26)21-15-18(2)23-24(21)3/h7-10,12,15H,4-6,11,13-14,16H2,1-3H3
• InChIKey: ZUYOSABTKCMBOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-1,3-dimethyl-N-[(2-methylphenyl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-2,5-dimethyl-N-[(2-methylphenyl)methyl]pyrazole-3-carboxamide
• 别名: N-(2-cyclohex-1-en-1-ylethyl)-1,3-dimethyl-N-(2-methylbenzyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.0635633
• LogD (pH = 7.4): 4.063681
• Log P: 4.063683
• 摩尔折射率: 119.229 cm^3
• 极化性: 40.46646 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 3.82
• LOG S: -5.03
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6