{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)-1H-pyrazol-4-yl]methyl}({imidazo[1,2-a]pyridin-3-ylmethyl})methylamine

• ChemBase编号: 617696
• 分子式: C18H19ClN6O
• 平均质量: 370.83606
• 单一同位素质量: 370.13088694
• SMILES: c1(c(nn(c1Cl)C)c1noc(c1)C)CN(Cc1n2c(nc1)cccc2)C
• Canonical SMILES: CN(Cc1cnc2n1cccc2)Cc1c(Cl)n(nc1c1noc(c1)C)C
• InChI: InChI=1S/C18H19ClN6O/c1-12-8-15(22-26-12)17-14(18(19)24(3)21-17)11-23(2)10-13-9-20-16-6-4-5-7-25(13)16/h4-9H,10-11H2,1-3H3
• InChIKey: UNOJKLZQVMJABK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)-1H-pyrazol-4-yl]methyl}({imidazo[1,2-a]pyridin-3-ylmethyl})methylamine
• IUPAC传统名: {[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl}({imidazo[1,2-a]pyridin-3-ylmethyl})methylamine
• 别名: 1-[5-chloro-1-methyl-3-(5-methylisoxazol-3-yl)-1H-pyrazol-4-yl]-N-(imidazo[1,2-a]pyridin-3-ylmethyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6064584
• LogD (pH = 7.4): 1.9587126
• Log P: 2.0753686
• 摩尔折射率: 113.6624 cm^3
• 极化性: 39.11806 Å^3
• 极化表面积: 64.39 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: 5
• 质子供体: 0
• Log P: 1.87
• LOG S: -2.49
• 极化表面积: 64.39 Å^2
• 可自由旋转的化学键: 5