{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)amine

• ChemBase编号: 601506
• 分子式: C17H21N5
• 平均质量: 295.38214
• 单一同位素质量: 295.1796957
• SMILES: n12c(nc(c1)CNCc1c(nn(c1)CC=C)C)ccc(c2)C
• Canonical SMILES: C=CCn1cc(c(n1)C)CNCc1nc2n(c1)cc(cc2)C
• InChI: InChI=1S/C17H21N5/c1-4-7-22-11-15(14(3)20-22)8-18-9-16-12-21-10-13(2)5-6-17(21)19-16/h4-6,10-12,18H,1,7-9H2,2-3H3
• InChIKey: OFJNDJRVDBJGOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)amine
• IUPAC传统名: {[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)amine
• 别名: 1-(1-allyl-3-methyl-1H-pyrazol-4-yl)-N-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.07553068
• LogD (pH = 7.4): 1.5481588
• Log P: 1.9277447
• 摩尔折射率: 100.9736 cm^3
• 极化性: 33.70455 Å^3
• 极化表面积: 47.15 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: 1.34
• LOG S: -1.49
• 极化表面积: 47.15 Å^2
• 可自由旋转的化学键: 6