N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 822569
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: n1c(C(=O)N[C@H]2[C@H](OCc3ccccc3)CCC2)ccc(=O)n1C
• Canonical SMILES: O=C(c1ccc(=O)n(n1)C)N[C@@H]1CCC[C@H]1OCc1ccccc1
• InChI: InChI=1S/C18H21N3O3/c1-21-17(22)11-10-15(20-21)18(23)19-14-8-5-9-16(14)24-12-13-6-3-2-4-7-13/h2-4,6-7,10-11,14,16H,5,8-9,12H2,1H3,(H,19,23)/t14-,16-/m1/s1
• InChIKey: FNUHKBZFGZFWIY-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-1-methyl-6-oxopyridazine-3-carboxamide
• 别名: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.437668
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9505038
• LogD (pH = 7.4): 1.9505036
• Log P: 1.950504
• 摩尔折射率: 90.9864 cm^3
• 极化性: 34.57271 Å^3
• 极化表面积: 71.0 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: 1.08
• LOG S: -2.51
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 5