4-methyl-1-{4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-1H-pyrazole

• ChemBase编号: 319919
• 分子式: C16H21N3O
• 平均质量: 271.35744
• 单一同位素质量: 271.16846231
• SMILES: n1(ncc(c1)C)c1ccc(cc1)OCCN1CCCC1
• Canonical SMILES: Cc1cnn(c1)c1ccc(cc1)OCCN1CCCC1
• InChI: InChI=1S/C16H21N3O/c1-14-12-17-19(13-14)15-4-6-16(7-5-15)20-11-10-18-8-2-3-9-18/h4-7,12-13H,2-3,8-11H2,1H3
• InChIKey: ZUZIURNLLFTSJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-1-{4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-1H-pyrazole
• IUPAC传统名: 4-methyl-1-{4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}pyrazole
• 别名: 4-methyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.365854
• LogD (pH = 7.4): 1.2237128
• Log P: 2.8392565
• 摩尔折射率: 81.4842 cm^3
• 极化性: 31.706606 Å^3
• 极化表面积: 30.29 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: 3
• 质子供体: 0
• Log P: 3.48
• LOG S: -3.15
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5