(2S)-1-(pyridazine-4-carbonyl)-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 773630
• 分子式: C21H19N5O3
• 平均质量: 389.40726
• 单一同位素质量: 389.14878949
• SMILES: N1(C(=O)c2cnncc2)[C@H](C(=O)Nc2c(Oc3cnccc3)cccc2)CCC1
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)c1ccnnc1)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C21H19N5O3/c27-20(18-7-4-12-26(18)21(28)15-9-11-23-24-13-15)25-17-6-1-2-8-19(17)29-16-5-3-10-22-14-16/h1-3,5-6,8-11,13-14,18H,4,7,12H2,(H,25,27)/t18-/m0/s1
• InChIKey: MOVWDSSRKGOUFD-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-(pyridazine-4-carbonyl)-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-(pyridazine-4-carbonyl)-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-(pyridazin-4-ylcarbonyl)-N-[2-(pyridin-3-yloxy)phenyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 11.78629
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8399589
• LogD (pH = 7.4): 0.8858073
• Log P: 0.8864496
• 摩尔折射率: 108.3683 cm^3
• 极化性: 40.10413 Å^3
• 极化表面积: 97.31 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: 6
• 质子供体: 1
• Log P: -0.94
• LOG S: -2.55
• 极化表面积: 97.31 Å^2
• 可自由旋转的化学键: 5