3-methyl-1-(naphthalen-1-ylmethyl)-5-(pyrrolidin-1-yl)-1H-pyrazole-4-carbaldehyde

• ChemBase编号: 232896
• 分子式: C20H21N3O
• 平均质量: 319.40024
• 单一同位素质量: 319.16846231
• SMILES: n1(c(c(c(n1)C)C=O)N1CCCC1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: O=Cc1c(C)nn(c1N1CCCC1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C20H21N3O/c1-15-19(14-24)20(22-11-4-5-12-22)23(21-15)13-17-9-6-8-16-7-2-3-10-18(16)17/h2-3,6-10,14H,4-5,11-13H2,1H3
• InChIKey: OPDZHVNEIAFEDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-(naphthalen-1-ylmethyl)-5-(pyrrolidin-1-yl)-1H-pyrazole-4-carbaldehyde
• IUPAC传统名: 3-methyl-1-(naphthalen-1-ylmethyl)-5-(pyrrolidin-1-yl)pyrazole-4-carbaldehyde
• 别名: 3-methyl-1-(1-naphthylmethyl)-5-pyrrolidin-1-yl-1H-pyrazole-4-carbaldehyde

登记号

• MDL号: MFCD05263205
• PubChem SID: 164288806
• PubChem CID: 2113394

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5579681
• LogD (pH = 7.4): 3.5620089
• Log P: 3.5620606
• 摩尔折射率: 108.4226 cm^3
• 极化性: 37.45885 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 4.212

产品相关信息

• 纯度: 95%