1-methyl-6-oxo-N-(pyridin-3-ylmethyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 449214
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N(C1c2c(CCC1)cccc2)Cc1cnccc1
• Canonical SMILES: O=C(N(C1CCCc2c1cccc2)Cc1cccnc1)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C22H22N4O2/c1-25-21(27)12-11-19(24-25)22(28)26(15-16-6-5-13-23-14-16)20-10-4-8-17-7-2-3-9-18(17)20/h2-3,5-7,9,11-14,20H,4,8,10,15H2,1H3
• InChIKey: RKYZCAVRGJVTKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-6-oxo-N-(pyridin-3-ylmethyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: 1-methyl-6-oxo-N-(pyridin-3-ylmethyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyridazine-3-carboxamide
• 别名: 1-methyl-6-oxo-N-(3-pyridinylmethyl)-N-(1,2,3,4-tetrahydro-1-naphthalenyl)-1,6-dihydro-3-pyridazinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6746092
• LogD (pH = 7.4): 2.7458398
• Log P: 2.7468488
• 摩尔折射率: 107.9947 cm^3
• 极化性: 40.641537 Å^3
• 极化表面积: 65.87 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: 4
• 质子供体: 0
• Log P: 1.38
• LOG S: -4.78
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 4