N-(cyclohex-1-en-1-ylmethyl)-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 733241
• 分子式: C16H25N3O
• 平均质量: 275.3892
• 单一同位素质量: 275.19976244
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCC1=CCCCC1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)NCC1=CCCCC1)C)C
• InChI: InChI=1S/C16H25N3O/c1-12(2)9-14-10-15(19(3)18-14)16(20)17-11-13-7-5-4-6-8-13/h7,10,12H,4-6,8-9,11H2,1-3H3,(H,17,20)
• InChIKey: HQQDJKDUJNRJBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclohex-1-en-1-ylmethyl)-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(cyclohex-1-en-1-ylmethyl)-2-methyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: N-(1-cyclohexen-1-ylmethyl)-3-isobutyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.444486
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7454872
• LogD (pH = 7.4): 2.7455735
• Log P: 2.7455747
• 摩尔折射率: 93.7 cm^3
• 极化性: 30.941757 Å^3
• 极化表面积: 46.92 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: 2
• 质子供体: 1
• Log P: 2.95
• LOG S: -3.73
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5