1-methyl-N-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 723155
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: n1n(c(=O)ccc1c1ccccc1)CCNC(=O)c1cc2ncn(c2cc1)C
• Canonical SMILES: O=C(c1ccc2c(c1)ncn2C)NCCn1nc(ccc1=O)c1ccccc1
• InChI: InChI=1S/C21H19N5O2/c1-25-14-23-18-13-16(7-9-19(18)25)21(28)22-11-12-26-20(27)10-8-17(24-26)15-5-3-2-4-6-15/h2-10,13-14H,11-12H2,1H3,(H,22,28)
• InChIKey: GMFCIVINPWHHIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 1-methyl-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]-1,3-benzodiazole-5-carboxamide
• 别名: 1-methyl-N-[2-(6-oxo-3-phenylpyridazin-1(6H)-yl)ethyl]-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.640677
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8961774
• LogD (pH = 7.4): 1.9685014
• Log P: 1.9695301
• 摩尔折射率: 107.4714 cm^3
• 极化性: 40.835136 Å^3
• 极化表面积: 79.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.71
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 5