[(5-tert-butyl-1H-pyrazol-3-yl)methyl]({[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl})methylamine

• ChemBase编号: 579627
• 分子式: C17H32N4O
• 平均质量: 308.46218
• 单一同位素质量: 308.25761166
• SMILES: c1([nH]nc(c1)CN(CC1CN(CC1)CCOC)C)C(C)(C)C
• Canonical SMILES: COCCN1CCC(C1)CN(Cc1n[nH]c(c1)C(C)(C)C)C
• InChI: InChI=1S/C17H32N4O/c1-17(2,3)16-10-15(18-19-16)13-20(4)11-14-6-7-21(12-14)8-9-22-5/h10,14H,6-9,11-13H2,1-5H3,(H,18,19)
• InChIKey: IVTXAXOWVZOBMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-tert-butyl-1H-pyrazol-3-yl)methyl]({[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl})methylamine
• IUPAC传统名: [(5-tert-butyl-1H-pyrazol-3-yl)methyl]({[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl})methylamine
• 别名: 1-(5-tert-butyl-1H-pyrazol-3-yl)-N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 13.915202
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5179603
• LogD (pH = 7.4): -0.35202697
• Log P: 1.8027753
• 摩尔折射率: 92.9221 cm^3
• 极化性: 35.8542 Å^3
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.94
• LOG S: -2.1
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 8