3-methyl-6-(3-{1-[2-(pyrrolidin-1-yl)ethyl]-1H-pyrazol-3-yl}phenyl)pyridazine

• ChemBase编号: 440566
• 分子式: C20H23N5
• 平均质量: 333.43012
• 单一同位素质量: 333.19534576
• SMILES: n1c(ccn1CCN1CCCC1)c1cc(c2nnc(cc2)C)ccc1
• Canonical SMILES: Cc1ccc(nn1)c1cccc(c1)c1ccn(n1)CCN1CCCC1
• InChI: InChI=1S/C20H23N5/c1-16-7-8-19(22-21-16)17-5-4-6-18(15-17)20-9-12-25(23-20)14-13-24-10-2-3-11-24/h4-9,12,15H,2-3,10-11,13-14H2,1H3
• InChIKey: MFGWDPRCQDIWLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-6-(3-{1-[2-(pyrrolidin-1-yl)ethyl]-1H-pyrazol-3-yl}phenyl)pyridazine
• IUPAC传统名: 3-methyl-6-(3-{1-[2-(pyrrolidin-1-yl)ethyl]pyrazol-3-yl}phenyl)pyridazine
• 别名: 3-methyl-6-(3-{1-[2-(1-pyrrolidinyl)ethyl]-1H-pyrazol-3-yl}phenyl)pyridazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5203643
• LogD (pH = 7.4): 0.87090975
• Log P: 2.825627
• 摩尔折射率: 112.3478 cm^3
• 极化性: 40.8858 Å^3
• 极化表面积: 46.84 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: 4
• 质子供体: 0
• Log P: 2.79
• LOG S: -3.0
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5