1-ethyl-N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N,3-dimethyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 783805
• 分子式: C16H19N5O
• 平均质量: 297.35496
• 单一同位素质量: 297.15896025
• SMILES: c1(C(=O)N(Cc2n3c(nc2)cccc3)C)c(nn(c1)CC)C
• Canonical SMILES: CCn1nc(c(c1)C(=O)N(Cc1cnc2n1cccc2)C)C
• InChI: InChI=1S/C16H19N5O/c1-4-20-11-14(12(2)18-20)16(22)19(3)10-13-9-17-15-7-5-6-8-21(13)15/h5-9,11H,4,10H2,1-3H3
• InChIKey: LUVYLPLSCLZCSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N,3-dimethyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-ethyl-N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N,3-dimethylpyrazole-4-carboxamide
• 别名: 1-ethyl-N-(imidazo[1,2-a]pyridin-3-ylmethyl)-N,3-dimethyl-1H-pyrazole-4-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 1.29
• LOG S: -2.47

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.020808365
• LogD (pH = 7.4): 0.59245884
• Log P: 0.6180543
• 摩尔折射率: 97.5418 cm^3
• 极化性: 31.577595 Å^3
• 极化表面积: 55.43 Å^2