3-(3-{[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]methyl}phenyl)-5-(pyrrolidin-1-yl)pyridazine

• ChemBase编号: 427575
• 分子式: C22H26N6O
• 平均质量: 390.48144
• 单一同位素质量: 390.21680948
• SMILES: c1(nonc1C)C1N(Cc2cc(c3cc(N4CCCC4)cnn3)ccc2)CCC1
• Canonical SMILES: Cc1nonc1C1CCCN1Cc1cccc(c1)c1nncc(c1)N1CCCC1
• InChI: InChI=1S/C22H26N6O/c1-16-22(26-29-25-16)21-8-5-11-28(21)15-17-6-4-7-18(12-17)20-13-19(14-23-24-20)27-9-2-3-10-27/h4,6-7,12-14,21H,2-3,5,8-11,15H2,1H3
• InChIKey: XRTDMIKSPRJFHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-{[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]methyl}phenyl)-5-(pyrrolidin-1-yl)pyridazine
• IUPAC传统名: 3-(3-{[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]methyl}phenyl)-5-(pyrrolidin-1-yl)pyridazine
• 别名: 3-(3-{[2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-pyrrolidinyl]methyl}phenyl)-5-(1-pyrrolidinyl)pyridazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.042469975
• LogD (pH = 7.4): 2.079898
• Log P: 2.4080315
• 摩尔折射率: 115.3797 cm^3
• 极化性: 43.737 Å^3
• 极化表面积: 71.18 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: 0
• Log P: 3.46
• LOG S: -3.99
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 5