N-cyclopropyl-6-(3,4,5-trimethoxyphenyl)pyridazin-3-amine

• ChemBase编号: 740348
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: c1(c(cc(cc1OC)c1nnc(NC2CC2)cc1)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1ccc(nn1)NC1CC1
• InChI: InChI=1S/C16H19N3O3/c1-20-13-8-10(9-14(21-2)16(13)22-3)12-6-7-15(19-18-12)17-11-4-5-11/h6-9,11H,4-5H2,1-3H3,(H,17,19)
• InChIKey: ILJUZVORAJXQOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-6-(3,4,5-trimethoxyphenyl)pyridazin-3-amine
• IUPAC传统名: N-cyclopropyl-6-(3,4,5-trimethoxyphenyl)pyridazin-3-amine
• 别名: N-cyclopropyl-6-(3,4,5-trimethoxyphenyl)pyridazin-3-amine

理论计算性质

JChem

• Acid pKa: 18.600998
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8614424
• LogD (pH = 7.4): 1.8685738
• Log P: 1.8686656
• 摩尔折射率: 85.6367 cm^3
• 极化性: 32.979588 Å^3
• 极化表面积: 65.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.33
• LOG S: -2.53
• 极化表面积: 65.5 Å^2
• 可自由旋转的化学键: 6