2-{1-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrazol-4-yl}ethan-1-ol

• ChemBase编号: 338711
• 分子式: C16H21N3O
• 平均质量: 271.35744
• 单一同位素质量: 271.16846231
• SMILES: n1(ncc(c1)CCO)c1ccc(CN2CCCC2)cc1
• Canonical SMILES: OCCc1cnn(c1)c1ccc(cc1)CN1CCCC1
• InChI: InChI=1S/C16H21N3O/c20-10-7-15-11-17-19(13-15)16-5-3-14(4-6-16)12-18-8-1-2-9-18/h3-6,11,13,20H,1-2,7-10,12H2
• InChIKey: UFOYNQLWRDUWRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrazol-4-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[4-(pyrrolidin-1-ylmethyl)phenyl]pyrazol-4-yl}ethanol
• 别名: 2-{1-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrazol-4-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.733409
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4522344
• LogD (pH = 7.4): -0.15108262
• Log P: 1.92757
• 摩尔折射率: 82.0743 cm^3
• 极化性: 31.645098 Å^3
• 极化表面积: 41.29 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: 1
• Log P: 1.62
• LOG S: -1.56
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 5