N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-6-phenylpyridazin-3-amine

• ChemBase编号: 379141
• 分子式: C17H18N4S
• 平均质量: 310.41662
• 单一同位素质量: 310.1252176
• SMILES: n1nc(ccc1N(CCc1c(ncs1)C)C)c1ccccc1
• Canonical SMILES: CN(c1ccc(nn1)c1ccccc1)CCc1scnc1C
• InChI: InChI=1S/C17H18N4S/c1-13-16(22-12-18-13)10-11-21(2)17-9-8-15(19-20-17)14-6-4-3-5-7-14/h3-9,12H,10-11H2,1-2H3
• InChIKey: XTDAUHMNBNKJNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-6-phenylpyridazin-3-amine
• IUPAC传统名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-6-phenylpyridazin-3-amine
• 别名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-6-phenyl-3-pyridazinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4394608
• LogD (pH = 7.4): 3.4470203
• Log P: 3.447117
• 摩尔折射率: 92.3327 cm^3
• 极化性: 35.20879 Å^3
• 极化表面积: 41.91 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: 3
• 质子供体: 0
• Log P: 2.97
• LOG S: -4.0
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 5