1-methyl-6-oxo-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 636323
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: n1c(C(=O)NCc2cc3c4c([nH]c3cc2)CCCC4)ccc(=O)n1C
• Canonical SMILES: O=C(c1ccc(=O)n(n1)C)NCc1ccc2c(c1)c1CCCCc1[nH]2
• InChI: InChI=1S/C19H20N4O2/c1-23-18(24)9-8-17(22-23)19(25)20-11-12-6-7-16-14(10-12)13-4-2-3-5-15(13)21-16/h6-10,21H,2-5,11H2,1H3,(H,20,25)
• InChIKey: XFSMGCQUOMZRJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-6-oxo-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: 1-methyl-6-oxo-N-(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethyl)pyridazine-3-carboxamide
• 别名: 1-methyl-6-oxo-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)-1,6-dihydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.202811
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.342689
• LogD (pH = 7.4): 2.342689
• Log P: 2.342689
• 摩尔折射率: 97.0607 cm^3
• 极化性: 37.067574 Å^3
• 极化表面积: 77.56 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: 3
• 质子供体: 2
• Log P: 1.82
• LOG S: -3.21
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 3