[2,2-dimethyl-3-(pyrrolidin-1-yl)propyl](methyl)(1H-pyrazol-3-ylmethyl)amine

• ChemBase编号: 711949
• 分子式: C14H26N4
• 平均质量: 250.38304
• 单一同位素质量: 250.21574685
• SMILES: n1c(cc[nH]1)CN(CC(CN1CCCC1)(C)C)C
• Canonical SMILES: CN(CC(CN1CCCC1)(C)C)Cc1n[nH]cc1
• InChI: InChI=1S/C14H26N4/c1-14(2,12-18-8-4-5-9-18)11-17(3)10-13-6-7-15-16-13/h6-7H,4-5,8-12H2,1-3H3,(H,15,16)
• InChIKey: XQWMFSVEIBCENG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2,2-dimethyl-3-(pyrrolidin-1-yl)propyl](methyl)(1H-pyrazol-3-ylmethyl)amine
• IUPAC传统名: [2,2-dimethyl-3-(pyrrolidin-1-yl)propyl](methyl)(1H-pyrazol-3-ylmethyl)amine
• 别名: (2,2-dimethyl-3-pyrrolidin-1-ylpropyl)methyl(1H-pyrazol-3-ylmethyl)amine

理论计算性质

JChem

• Acid pKa: 14.191123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.4730513
• LogD (pH = 7.4): -0.8714334
• Log P: 1.7563753
• 摩尔折射率: 76.9507 cm^3
• 极化性: 29.726131 Å^3
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.84
• LOG S: -1.59
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 6