N-benzyl-N-methyl-1-{2-[(2-methyl-1,3-thiazol-4-yl)formamido]ethyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 452531
• 分子式: C18H20N6O2S
• 平均质量: 384.4554
• 单一同位素质量: 384.13684491
• SMILES: c1(nnn(c1)CCNC(=O)c1nc(sc1)C)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: Cc1scc(n1)C(=O)NCCn1nnc(c1)C(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C18H20N6O2S/c1-13-20-16(12-27-13)17(25)19-8-9-24-11-15(21-22-24)18(26)23(2)10-14-6-4-3-5-7-14/h3-7,11-12H,8-10H2,1-2H3,(H,19,25)
• InChIKey: RBCWVGFSPHLXJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-methyl-1-{2-[(2-methyl-1,3-thiazol-4-yl)formamido]ethyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-benzyl-N-methyl-1-{2-[(2-methyl-1,3-thiazol-4-yl)formamido]ethyl}-1,2,3-triazole-4-carboxamide
• 别名: N-benzyl-N-methyl-1-(2-{[(2-methyl-1,3-thiazol-4-yl)carbonyl]amino}ethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.625579
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4722878
• LogD (pH = 7.4): 1.4722909
• Log P: 1.472291
• 摩尔折射率: 113.772 cm^3
• 极化性: 38.11593 Å^3
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.5
• LOG S: -4.74
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 7