N-[1-(cyclohex-1-en-1-yl)ethyl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 753715
• 分子式: C16H25N3O
• 平均质量: 275.3892
• 单一同位素质量: 275.19976244
• SMILES: c1(C(=O)NC(C2=CCCCC2)C)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)NC(C1=CCCCC1)C)C
• InChI: InChI=1S/C16H25N3O/c1-4-10-19-11-15(13(3)18-19)16(20)17-12(2)14-8-6-5-7-9-14/h8,11-12H,4-7,9-10H2,1-3H3,(H,17,20)
• InChIKey: YINNYCJPCYGQOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohex-1-en-1-yl)ethyl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[1-(cyclohex-1-en-1-yl)ethyl]-3-methyl-1-propylpyrazole-4-carboxamide
• 别名: N-(1-cyclohex-1-en-1-ylethyl)-3-methyl-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.610949
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.68922
• LogD (pH = 7.4): 2.6893535
• Log P: 2.6893554
• 摩尔折射率: 93.7374 cm^3
• 极化性: 30.940563 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: 3.57
• LOG S: -4.26
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5