N,N-dimethyl-6-{4-[(thiophen-2-ylmethoxy)methyl]phenyl}pyridazin-3-amine

• ChemBase编号: 594376
• 分子式: C18H19N3OS
• 平均质量: 325.42796
• 单一同位素质量: 325.12488324
• SMILES: n1nc(c2ccc(cc2)COCc2sccc2)ccc1N(C)C
• Canonical SMILES: CN(c1ccc(nn1)c1ccc(cc1)COCc1cccs1)C
• InChI: InChI=1S/C18H19N3OS/c1-21(2)18-10-9-17(19-20-18)15-7-5-14(6-8-15)12-22-13-16-4-3-11-23-16/h3-11H,12-13H2,1-2H3
• InChIKey: CBGMOAFWITYTJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-6-{4-[(thiophen-2-ylmethoxy)methyl]phenyl}pyridazin-3-amine
• IUPAC传统名: N,N-dimethyl-6-{4-[(thiophen-2-ylmethoxy)methyl]phenyl}pyridazin-3-amine
• 别名: N,N-dimethyl-6-{4-[(2-thienylmethoxy)methyl]phenyl}pyridazin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.0177674
• LogD (pH = 7.4): 4.024426
• Log P: 4.024512
• 摩尔折射率: 96.3403 cm^3
• 极化性: 36.935444 Å^3
• 极化表面积: 38.25 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: 3
• 质子供体: 0
• Log P: 3.61
• LOG S: -4.66
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 6