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

• ChemBase编号: 622641
• 分子式: C13H18ClN3O
• 平均质量: 267.75452
• 单一同位素质量: 267.11383989
• SMILES: c1(c(cn(n1)C)Cl)C(=O)NC(C1=CCCCC1)C
• Canonical SMILES: Cn1cc(c(n1)C(=O)NC(C1=CCCCC1)C)Cl
• InChI: InChI=1S/C13H18ClN3O/c1-9(10-6-4-3-5-7-10)15-13(18)12-11(14)8-17(2)16-12/h6,8-9H,3-5,7H2,1-2H3,(H,15,18)
• InChIKey: LDXOLXRJSSZNMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.514787
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.668549
• LogD (pH = 7.4): 2.6685202
• Log P: 2.6685498
• 摩尔折射率: 84.3061 cm^3
• 极化性: 27.440268 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.95
• LOG S: -2.82
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 3