[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl][2,2-dimethyl-3-(pyrrolidin-1-yl)propyl]methylamine

• ChemBase编号: 461287
• 分子式: C17H32N4
• 平均质量: 292.46278
• 单一同位素质量: 292.26269704
• SMILES: n1(nc(cc1C)C)CCN(CC(CN1CCCC1)(C)C)C
• Canonical SMILES: CN(CC(CN1CCCC1)(C)C)CCn1nc(cc1C)C
• InChI: InChI=1S/C17H32N4/c1-15-12-16(2)21(18-15)11-10-19(5)13-17(3,4)14-20-8-6-7-9-20/h12H,6-11,13-14H2,1-5H3
• InChIKey: RHTMBLIPSMBMSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl][2,2-dimethyl-3-(pyrrolidin-1-yl)propyl]methylamine
• IUPAC传统名: [2,2-dimethyl-3-(pyrrolidin-1-yl)propyl][2-(3,5-dimethylpyrazol-1-yl)ethyl]methylamine
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N,2,2-trimethyl-3-pyrrolidin-1-ylpropan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.281984
• LogD (pH = 7.4): -0.8656451
• Log P: 2.2067587
• 摩尔折射率: 101.9065 cm^3
• 极化性: 35.01877 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.01
• LOG S: -2.9
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7