4-chloro-N-[3-(cyclopentyloxy)propyl]-1,5-dimethyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 701718
• 分子式: C14H22ClN3O2
• 平均质量: 299.79638
• 单一同位素质量: 299.14005464
• SMILES: c1(nn(c(c1Cl)C)C)C(=O)NCCCOC1CCCC1
• Canonical SMILES: O=C(c1nn(c(c1Cl)C)C)NCCCOC1CCCC1
• InChI: InChI=1S/C14H22ClN3O2/c1-10-12(15)13(17-18(10)2)14(19)16-8-5-9-20-11-6-3-4-7-11/h11H,3-9H2,1-2H3,(H,16,19)
• InChIKey: UFAASCXGVLPGNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-[3-(cyclopentyloxy)propyl]-1,5-dimethyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: 4-chloro-N-[3-(cyclopentyloxy)propyl]-1,5-dimethylpyrazole-3-carboxamide
• 别名: 4-chloro-N-[3-(cyclopentyloxy)propyl]-1,5-dimethyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.924954
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.032564
• LogD (pH = 7.4): 2.0325634
• Log P: 2.0325646
• 摩尔折射率: 90.8411 cm^3
• 极化性: 30.1695 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: 1.32
• LOG S: -2.51
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6