[1,3-dimethyl-5-(4-methyl-1,4-diazepan-1-yl)-1H-pyrazol-4-yl]methanamine

• ChemBase编号: 270922
• 分子式: C12H23N5
• 平均质量: 237.34452
• 单一同位素质量: 237.19534576
• SMILES: c1(n(nc(c1CN)C)C)N1CCN(CCC1)C
• Canonical SMILES: NCc1c(C)nn(c1N1CCCN(CC1)C)C
• InChI: InChI=1S/C12H23N5/c1-10-11(9-13)12(16(3)14-10)17-6-4-5-15(2)7-8-17/h4-9,13H2,1-3H3
• InChIKey: DWRDHNCNNSCZCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1,3-dimethyl-5-(4-methyl-1,4-diazepan-1-yl)-1H-pyrazol-4-yl]methanamine
• IUPAC传统名: [1,3-dimethyl-5-(4-methyl-1,4-diazepan-1-yl)pyrazol-4-yl]methanamine
• 别名: [1,3-dimethyl-5-(4-methyl-1,4-diazepan-1-yl)-1H-pyrazol-4-yl]methanamine

登记号

• MDL号: MFCD11191702
• PubChem SID: 164326832
• PubChem CID: 28965315

理论计算性质

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.77087
• LogD (pH = 7.4): -2.479526
• Log P: -0.23734133
• 摩尔折射率: 82.6237 cm^3
• 极化性: 27.002626 Å^3
• 极化表面积: 50.32 Å^2

分子性质

理化性质

• 疏水性(logP): -0.302

产品相关信息

• 纯度: 95%