4-methyl-2-(4-{1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-1,2,3,6-tetrahydropyridin-4-yl}-1H-pyrazol-1-yl)pyridine

• ChemBase编号: 674548
• 分子式: C18H20N6S
• 平均质量: 352.4566
• 单一同位素质量: 352.14701567
• SMILES: n1(ncc(c1)C1=CCN(Cc2nnc(s2)C)CC1)c1nccc(c1)C
• Canonical SMILES: Cc1ccnc(c1)n1ncc(c1)C1=CCN(CC1)Cc1nnc(s1)C
• InChI: InChI=1S/C18H20N6S/c1-13-3-6-19-17(9-13)24-11-16(10-20-24)15-4-7-23(8-5-15)12-18-22-21-14(2)25-18/h3-4,6,9-11H,5,7-8,12H2,1-2H3
• InChIKey: WKDMKHHIOBWURS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2283978
• LogD (pH = 7.4): 1.9945549
• Log P: 2.0221953
• 摩尔折射率: 102.7407 cm^3
• 极化性: 37.550934 Å^3
• 极化表面积: 59.73 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: 5
• 质子供体: 0
• Log P: 2.2
• LOG S: -2.64
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4