3-[2-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]-6-(1-methyl-1H-imidazol-2-yl)pyridazine

• ChemBase编号: 864181
• 分子式: C19H20ClN5O
• 平均质量: 369.848
• 单一同位素质量: 369.13563797
• SMILES: c1(c2nnc(Oc3c(cc(CN4CCCC4)cc3)Cl)cc2)n(ccn1)C
• Canonical SMILES: Clc1cc(ccc1Oc1ccc(nn1)c1nccn1C)CN1CCCC1
• InChI: InChI=1S/C19H20ClN5O/c1-24-11-8-21-19(24)16-5-7-18(23-22-16)26-17-6-4-14(12-15(17)20)13-25-9-2-3-10-25/h4-8,11-12H,2-3,9-10,13H2,1H3
• InChIKey: CLTQPVGMWMTWGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]-6-(1-methyl-1H-imidazol-2-yl)pyridazine
• IUPAC传统名: 3-[2-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]-6-(1-methylimidazol-2-yl)pyridazine
• 别名: 3-[2-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]-6-(1-methyl-1H-imidazol-2-yl)pyridazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.95822346
• LogD (pH = 7.4): 2.7109272
• Log P: 3.3376136
• 摩尔折射率: 113.7883 cm^3
• 极化性: 39.617004 Å^3
• 极化表面积: 56.07 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: 5
• 质子供体: 0
• Log P: 2.99
• LOG S: -3.44
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 5