3,5-dimethyl-1-(pyrrolidin-3-yl)-1H-pyrazole

• ChemBase编号: 144083
• 分子式: C9H15N3
• 平均质量: 165.2355
• 单一同位素质量: 165.1265975
• SMILES: Cc1cc(n(n1)C1CCNC1)C
• Canonical SMILES: Cc1nn(c(c1)C)C1CNCC1
• InChI: InChI=1S/C9H15N3/c1-7-5-8(2)12(11-7)9-3-4-10-6-9/h5,9-10H,3-4,6H2,1-2H3
• InChIKey: QIHBXSYHLABMSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-1-(pyrrolidin-3-yl)-1H-pyrazole
• IUPAC传统名: 3,5-dimethyl-1-(pyrrolidin-3-yl)pyrazole
• 别名: 3,5-Dimethyl-1-pyrrolidin-3-yl-1H-pyrazole; 3,5-dimethyl-1-pyrrolidin-3-yl-1H-pyrazole

登记号

• CAS号: 1177347-39-5
• MDL号: MFCD09864382
• PubChem SID: 162238300
• PubChem CID: 45791129

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.9215622
• LogD (pH = 7.4): -2.592913
• Log P: 0.3158358
• 摩尔折射率: 59.9936 cm^3
• 极化性: 18.74107 Å^3
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C9H15N3

详细说明

Sigma Aldrich - CBR00290

Other Notes
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