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

• ChemBase编号: 545730
• 分子式: C16H21N3O
• 平均质量: 271.35744
• 单一同位素质量: 271.16846231
• SMILES: c1(c(n[nH]c1)C)c1ccc(cc1)OCCN1CCCC1
• Canonical SMILES: Cc1n[nH]cc1c1ccc(cc1)OCCN1CCCC1
• InChI: InChI=1S/C16H21N3O/c1-13-16(12-17-18-13)14-4-6-15(7-5-14)20-11-10-19-8-2-3-9-19/h4-7,12H,2-3,8-11H2,1H3,(H,17,18)
• InChIKey: VMSABNXTFAUACC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-{4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-1H-pyrazole
• IUPAC传统名: 3-methyl-4-{4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-1H-pyrazole
• 别名: 3-methyl-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 15.485668
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.84160364
• LogD (pH = 7.4): 0.7842511
• Log P: 2.322796
• 摩尔折射率: 81.4964 cm^3
• 极化性: 32.40331 Å^3
• 极化表面积: 41.15 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: 1
• Log P: 2.99
• LOG S: -2.73
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 5