1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-4-[1-(2-methylphenyl)-1H-pyrazol-4-yl]-1,2,3,6-tetrahydropyridine

• ChemBase编号: 605610
• 分子式: C19H21N5S
• 平均质量: 351.46854
• 单一同位素质量: 351.1517667
• SMILES: n1(ncc(c1)C1=CCN(Cc2nnc(s2)C)CC1)c1c(C)cccc1
• Canonical SMILES: Cc1nnc(s1)CN1CCC(=CC1)c1cnn(c1)c1ccccc1C
• InChI: InChI=1S/C19H21N5S/c1-14-5-3-4-6-18(14)24-12-17(11-20-24)16-7-9-23(10-8-16)13-19-22-21-15(2)25-19/h3-7,11-12H,8-10,13H2,1-2H3
• InChIKey: SLFQHZVAQYAKLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-4-[1-(2-methylphenyl)-1H-pyrazol-4-yl]-1,2,3,6-tetrahydropyridine
• IUPAC传统名: 1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-4-[1-(2-methylphenyl)pyrazol-4-yl]-3,6-dihydro-2H-pyridine
• 别名: 4-[1-(2-methylphenyl)-1H-pyrazol-4-yl]-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.844399
• LogD (pH = 7.4): 2.6171896
• Log P: 2.6454103
• 摩尔折射率: 104.5841 cm^3
• 极化性: 39.11561 Å^3
• 极化表面积: 46.84 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: 2.63
• LOG S: -3.0
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4