[(5-tert-butyl-1H-pyrazol-3-yl)methyl](methyl)({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)amine

• ChemBase编号: 487737
• 分子式: C18H25N5
• 平均质量: 311.4246
• 单一同位素质量: 311.21099583
• SMILES: c1(n2c(nc1C)cccc2)CN(Cc1n[nH]c(c1)C(C)(C)C)C
• Canonical SMILES: CN(Cc1c(C)nc2n1cccc2)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C18H25N5/c1-13-15(23-9-7-6-8-17(23)19-13)12-22(5)11-14-10-16(21-20-14)18(2,3)4/h6-10H,11-12H2,1-5H3,(H,20,21)
• InChIKey: QDOADJQKEINYOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-tert-butyl-1H-pyrazol-3-yl)methyl](methyl)({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)amine
• IUPAC传统名: [(5-tert-butyl-1H-pyrazol-3-yl)methyl](methyl)({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)amine
• 别名: 1-(5-tert-butyl-1H-pyrazol-3-yl)-N-methyl-N-[(2-methylimidazo[1,2-a]pyridin-3-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 13.915046
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0037004
• LogD (pH = 7.4): 2.2500846
• Log P: 2.327504
• 摩尔折射率: 95.2693 cm^3
• 极化性: 35.79193 Å^3
• 极化表面积: 49.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.23
• LOG S: -3.22
• 极化表面积: 49.22 Å^2
• 可自由旋转的化学键: 5