N-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase编号: 576884
• 分子式: C19H18N6O2
• 平均质量: 362.38522
• 单一同位素质量: 362.14912385
• SMILES: n1(c2c(CNC(=O)C3=NN(C(=O)CC3)C)cccn2)cnc2c1cccc2
• Canonical SMILES: O=C1CCC(=NN1C)C(=O)NCc1cccnc1n1cnc2c1cccc2
• InChI: InChI=1S/C19H18N6O2/c1-24-17(26)9-8-15(23-24)19(27)21-11-13-5-4-10-20-18(13)25-12-22-14-6-2-3-7-16(14)25/h2-7,10,12H,8-9,11H2,1H3,(H,21,27)
• InChIKey: IYPFFHJMSFNJBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: N-{[2-(1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
• 别名: N-{[2-(1H-benzimidazol-1-yl)-3-pyridinyl]methyl}-1-methyl-6-oxo-1,4,5,6-tetrahydro-3-pyridazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.634676
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3021951
• LogD (pH = 7.4): 1.4446266
• Log P: 1.446855
• 摩尔折射率: 109.4512 cm^3
• 极化性: 38.652714 Å^3
• 极化表面积: 92.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.68
• LOG S: -4.89
• 极化表面积: 92.48 Å^2
• 可自由旋转的化学键: 4