N-[(5-amino-1,3,4-thiadiazol-2-yl)(phenyl)methyl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 779161
• 分子式: C18H15N7OS
• 平均质量: 377.423
• 单一同位素质量: 377.10587914
• SMILES: c1(sc(nn1)N)C(NC(=O)c1nnn(c1)c1ccccc1)c1ccccc1
• Canonical SMILES: Nc1nnc(s1)C(c1ccccc1)NC(=O)c1nnn(c1)c1ccccc1
• InChI: InChI=1S/C18H15N7OS/c19-18-23-22-17(27-18)15(12-7-3-1-4-8-12)20-16(26)14-11-25(24-21-14)13-9-5-2-6-10-13/h1-11,15H,(H2,19,23)(H,20,26)
• InChIKey: RDESFFYKEQKJCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-amino-1,3,4-thiadiazol-2-yl)(phenyl)methyl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(5-amino-1,3,4-thiadiazol-2-yl)(phenyl)methyl]-1-phenyl-1,2,3-triazole-4-carboxamide
• 别名: N-[(5-amino-1,3,4-thiadiazol-2-yl)(phenyl)methyl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.43793
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.502792
• LogD (pH = 7.4): 2.502759
• Log P: 2.5027943
• 摩尔折射率: 104.1822 cm^3
• 极化性: 38.465294 Å^3
• 极化表面积: 111.61 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: 2
• Log P: 2.49
• LOG S: -4.08
• 极化表面积: 111.61 Å^2
• 可自由旋转的化学键: 5