N-(2-methyl-1-benzofuran-7-yl)-4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperazine-1-carboxamide

• ChemBase编号: 848333
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1c(=O)n(ncc1N1CCN(C(=O)Nc2c3oc(cc3ccc2)C)CC1)C
• Canonical SMILES: O=C(N1CCN(CC1)c1cnn(c(=O)c1)C)Nc1cccc2c1oc(c2)C
• InChI: InChI=1S/C19H21N5O3/c1-13-10-14-4-3-5-16(18(14)27-13)21-19(26)24-8-6-23(7-9-24)15-11-17(25)22(2)20-12-15/h3-5,10-12H,6-9H2,1-2H3,(H,21,26)
• InChIKey: IVRJLWVZMFKKIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methyl-1-benzofuran-7-yl)-4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperazine-1-carboxamide
• IUPAC传统名: N-(2-methyl-1-benzofuran-7-yl)-4-(1-methyl-6-oxopyridazin-4-yl)piperazine-1-carboxamide
• 别名: N-(2-methyl-1-benzofuran-7-yl)-4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.462549
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9427227
• LogD (pH = 7.4): 0.9426883
• Log P: 0.94272405
• 摩尔折射率: 103.9957 cm^3
• 极化性: 38.604004 Å^3
• 极化表面积: 81.39 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.8
• 极化表面积: 83.61 Å^2
• 可自由旋转的化学键: 2