6-chloro-3-({ethyl[2-(1H-pyrazol-1-yl)ethyl]amino}methyl)-N,N-dimethylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 742219
• 分子式: C18H23ClN6O
• 平均质量: 374.86782
• 单一同位素质量: 374.16218707
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CN(CCn1nccc1)CC)C(=O)N(C)C
• Canonical SMILES: CCN(Cc1c(nc2n1cc(Cl)cc2)C(=O)N(C)C)CCn1cccn1
• InChI: InChI=1S/C18H23ClN6O/c1-4-23(10-11-24-9-5-8-20-24)13-15-17(18(26)22(2)3)21-16-7-6-14(19)12-25(15)16/h5-9,12H,4,10-11,13H2,1-3H3
• InChIKey: ARFOJNTZHINWNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-3-({ethyl[2-(1H-pyrazol-1-yl)ethyl]amino}methyl)-N,N-dimethylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 6-chloro-3-({ethyl[2-(pyrazol-1-yl)ethyl]amino}methyl)-N,N-dimethylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: 6-chloro-3-({ethyl[2-(1H-pyrazol-1-yl)ethyl]amino}methyl)-N,N-dimethylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.58386856
• LogD (pH = 7.4): 1.0879579
• Log P: 1.4952236
• 摩尔折射率: 115.4022 cm^3
• 极化性: 38.764202 Å^3
• 极化表面积: 58.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.5
• LOG S: -2.68
• 极化表面积: 58.67 Å^2
• 可自由旋转的化学键: 6