4-chloro-N-[3-(cyclohexyloxy)propyl]-1-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 719301
• 分子式: C14H22ClN3O2
• 平均质量: 299.79638
• 单一同位素质量: 299.14005464
• SMILES: c1(n(ncc1Cl)C)C(=O)NCCCOC1CCCCC1
• Canonical SMILES: O=C(c1c(Cl)cnn1C)NCCCOC1CCCCC1
• InChI: InChI=1S/C14H22ClN3O2/c1-18-13(12(15)10-17-18)14(19)16-8-5-9-20-11-6-3-2-4-7-11/h10-11H,2-9H2,1H3,(H,16,19)
• InChIKey: SWROERAWCBIZCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-[3-(cyclohexyloxy)propyl]-1-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: 4-chloro-N-[3-(cyclohexyloxy)propyl]-2-methylpyrazole-3-carboxamide
• 别名: 4-chloro-N-[3-(cyclohexyloxy)propyl]-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.321727
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8117207
• LogD (pH = 7.4): 1.8117223
• Log P: 1.8117228
• 摩尔折射率: 90.5419 cm^3
• 极化性: 30.246471 Å^3
• 极化表面积: 56.15 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: 3
• 质子供体: 1
• Log P: 1.42
• LOG S: -2.6
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6