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

• ChemBase编号: 454057
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: n1(ncc(c1)C1=CCN(Cc2nnc(s2)C)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1)C1=CCN(CC1)Cc1nnc(s1)C
• InChI: InChI=1S/C19H21N5OS/c1-14-21-22-19(26-14)13-23-9-7-15(8-10-23)16-11-20-24(12-16)17-3-5-18(25-2)6-4-17/h3-7,11-12H,8-10,13H2,1-2H3
• InChIKey: DHEKMKCYGWBCGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(4-methoxyphenyl)-1H-pyrazol-4-yl]-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-1,2,3,6-tetrahydropyridine
• IUPAC传统名: 4-[1-(4-methoxyphenyl)pyrazol-4-yl]-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-3,6-dihydro-2H-pyridine
• 别名: 4-[1-(4-methoxyphenyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1732057
• LogD (pH = 7.4): 1.9460895
• Log P: 1.9743176
• 摩尔折射率: 106.0061 cm^3
• 极化性: 39.864033 Å^3
• 极化表面积: 56.07 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: 5
• 质子供体: 0
• Log P: 2.38
• LOG S: -2.9
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 5