N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N,1-dimethyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase编号: 367131
• 分子式: C15H17N5O2
• 平均质量: 299.32778
• 单一同位素质量: 299.13822481
• SMILES: N1=C(C(=O)N(Cc2n3c(nc2)cccc3)C)CCC(=O)N1C
• Canonical SMILES: O=C1CCC(=NN1C)C(=O)N(Cc1cnc2n1cccc2)C
• InChI: InChI=1S/C15H17N5O2/c1-18(15(22)12-6-7-14(21)19(2)17-12)10-11-9-16-13-5-3-4-8-20(11)13/h3-5,8-9H,6-7,10H2,1-2H3
• InChIKey: LVQSMTNBWLVXSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N,1-dimethyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N,1-dimethyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
• 别名: N-(imidazo[1,2-a]pyridin-3-ylmethyl)-N,1-dimethyl-6-oxo-1,4,5,6-tetrahydro-3-pyridazinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8065665
• LogD (pH = 7.4): -0.19343534
• Log P: -0.167842
• 摩尔折射率: 82.0431 cm^3
• 极化性: 30.466852 Å^3
• 极化表面积: 70.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.27
• LOG S: -3.2
• 极化表面积: 70.28 Å^2
• 可自由旋转的化学键: 3