5-{3-[5-(3-methyl-1H-pyrazol-5-yl)-4-phenyl-1H-imidazol-1-yl]propyl}-1,3,4-thiadiazol-2-amine

• ChemBase编号: 768968
• 分子式: C18H19N7S
• 平均质量: 365.45536
• 单一同位素质量: 365.14226464
• SMILES: c1(c2c(ncn2CCCc2sc(nn2)N)c2ccccc2)[nH]nc(c1)C
• Canonical SMILES: Cc1n[nH]c(c1)c1n(CCCc2nnc(s2)N)cnc1c1ccccc1
• InChI: InChI=1S/C18H19N7S/c1-12-10-14(22-21-12)17-16(13-6-3-2-4-7-13)20-11-25(17)9-5-8-15-23-24-18(19)26-15/h2-4,6-7,10-11H,5,8-9H2,1H3,(H2,19,24)(H,21,22)
• InChIKey: WHSDUKWNDPFNEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[5-(3-methyl-1H-pyrazol-5-yl)-4-phenyl-1H-imidazol-1-yl]propyl}-1,3,4-thiadiazol-2-amine
• IUPAC传统名: 5-{3-[5-(5-methyl-2H-pyrazol-3-yl)-4-phenylimidazol-1-yl]propyl}-1,3,4-thiadiazol-2-amine
• 别名: 5-{3-[5-(3-methyl-1H-pyrazol-5-yl)-4-phenyl-1H-imidazol-1-yl]propyl}-1,3,4-thiadiazol-2-amine

理论计算性质

JChem

• Acid pKa: 13.7631855
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8584486
• LogD (pH = 7.4): 1.9860349
• Log P: 1.987993
• 摩尔折射率: 104.7427 cm^3
• 极化性: 40.602455 Å^3
• 极化表面积: 98.3 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: 2
• Log P: 2.29
• LOG S: -3.82
• 极化表面积: 98.3 Å^2
• 可自由旋转的化学键: 6