N-(cyclohex-1-en-1-ylmethyl)-3-(4,5-dimethyl-1H-pyrazol-3-yl)propanamide

• ChemBase编号: 316850
• 分子式: C15H23N3O
• 平均质量: 261.36262
• 单一同位素质量: 261.18411237
• SMILES: n1[nH]c(c(c1CCC(=O)NCC1=CCCCC1)C)C
• Canonical SMILES: O=C(CCc1n[nH]c(c1C)C)NCC1=CCCCC1
• InChI: InChI=1S/C15H23N3O/c1-11-12(2)17-18-14(11)8-9-15(19)16-10-13-6-4-3-5-7-13/h6H,3-5,7-10H2,1-2H3,(H,16,19)(H,17,18)
• InChIKey: FHLOUTYTPBLJAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclohex-1-en-1-ylmethyl)-3-(4,5-dimethyl-1H-pyrazol-3-yl)propanamide
• IUPAC传统名: N-(cyclohex-1-en-1-ylmethyl)-3-(4,5-dimethyl-1H-pyrazol-3-yl)propanamide
• 别名: N-(cyclohex-1-en-1-ylmethyl)-3-(4,5-dimethyl-1H-pyrazol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.443446
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.1497974
• LogD (pH = 7.4): 2.1500335
• Log P: 2.1500363
• 摩尔折射率: 78.658 cm^3
• 极化性: 29.313498 Å^3
• 极化表面积: 57.78 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: 2
• Log P: 2.57
• LOG S: -3.3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 5