3-(2-methyl-1H-imidazol-1-yl)-6-{[1-(pyrrolidin-1-yl)hex-5-en-2-yl]oxy}pyridazine

• ChemBase编号: 553415
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: n1(c(ncc1)C)c1nnc(OC(CN2CCCC2)CCC=C)cc1
• Canonical SMILES: C=CCCC(Oc1ccc(nn1)n1ccnc1C)CN1CCCC1
• InChI: InChI=1S/C18H25N5O/c1-3-4-7-16(14-22-11-5-6-12-22)24-18-9-8-17(20-21-18)23-13-10-19-15(23)2/h3,8-10,13,16H,1,4-7,11-12,14H2,2H3
• InChIKey: KQWYDJMZIAHSMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methyl-1H-imidazol-1-yl)-6-{[1-(pyrrolidin-1-yl)hex-5-en-2-yl]oxy}pyridazine
• IUPAC传统名: 3-(2-methylimidazol-1-yl)-6-{[1-(pyrrolidin-1-yl)hex-5-en-2-yl]oxy}pyridazine
• 别名: 3-(2-methyl-1H-imidazol-1-yl)-6-{[1-(pyrrolidin-1-ylmethyl)pent-4-en-1-yl]oxy}pyridazine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 0
• Log P: 2.13
• LOG S: -2.4
• 极化表面积: 56.07 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.497953
• LogD (pH = 7.4): 0.8688423
• Log P: 2.6419652
• 摩尔折射率: 106.9927 cm^3
• 极化性: 36.37921 Å^3
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 8