3-chloro-6-{4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperazin-1-yl}pyridazine

• ChemBase编号: 336261
• 分子式: C19H23ClN4O
• 平均质量: 358.86512
• 单一同位素质量: 358.15603906
• SMILES: c1(c(cc2c(c1)CCC2)OC)CN1CCN(c2nnc(cc2)Cl)CC1
• Canonical SMILES: COc1cc2CCCc2cc1CN1CCN(CC1)c1ccc(nn1)Cl
• InChI: InChI=1S/C19H23ClN4O/c1-25-17-12-15-4-2-3-14(15)11-16(17)13-23-7-9-24(10-8-23)19-6-5-18(20)21-22-19/h5-6,11-12H,2-4,7-10,13H2,1H3
• InChIKey: YZLABQDXYCAXGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-6-{4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperazin-1-yl}pyridazine
• IUPAC传统名: 3-chloro-6-{4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperazin-1-yl}pyridazine
• 别名: 3-chloro-6-{4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperazin-1-yl}pyridazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1054144
• LogD (pH = 7.4): 3.5430949
• Log P: 3.7241337
• 摩尔折射率: 104.3797 cm^3
• 极化性: 38.3757 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.98
• LOG S: -3.35
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4