N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-1-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidin-4-amine

• ChemBase编号: 437000
• 分子式: C20H26N6S
• 平均质量: 382.52564
• 单一同位素质量: 382.19396586
• SMILES: s1c(nnc1c1ccccc1)N1CCC(NC(c2n(ncc2)C)CC)CC1
• Canonical SMILES: CCC(c1ccnn1C)NC1CCN(CC1)c1nnc(s1)c1ccccc1
• InChI: InChI=1S/C20H26N6S/c1-3-17(18-9-12-21-25(18)2)22-16-10-13-26(14-11-16)20-24-23-19(27-20)15-7-5-4-6-8-15/h4-9,12,16-17,22H,3,10-11,13-14H2,1-2H3
• InChIKey: YMFRDSBKCGILRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-1-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidin-4-amine
• IUPAC传统名: N-[1-(2-methylpyrazol-3-yl)propyl]-1-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidin-4-amine
• 别名: N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-1-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.16856137
• LogD (pH = 7.4): 1.6176465
• Log P: 3.220546
• 摩尔折射率: 132.8854 cm^3
• 极化性: 42.337532 Å^3
• 极化表面积: 58.87 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: 4
• 质子供体: 1
• Log P: 2.71
• LOG S: -3.29
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6