2-{1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl}ethan-1-ol

• ChemBase编号: 729491
• 分子式: C14H25N3O
• 平均质量: 251.3678
• 单一同位素质量: 251.19976244
• SMILES: c1(c(n(nc1C)CC)C)CN1C(CCO)CCC1
• Canonical SMILES: OCCC1CCCN1Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C14H25N3O/c1-4-17-12(3)14(11(2)15-17)10-16-8-5-6-13(16)7-9-18/h13,18H,4-10H2,1-3H3
• InChIKey: MRWLWLQEVQBVPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]pyrrolidin-2-yl}ethanol
• 别名: 2-{1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.924108
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.35312
• LogD (pH = 7.4): -0.77645636
• Log P: 0.86566436
• 摩尔折射率: 86.3628 cm^3
• 极化性: 28.565163 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: 0.91
• LOG S: -0.8
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 5