1-(diphenylmethyl)-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 438013
• 分子式: C23H23N5OS
• 平均质量: 417.52662
• 单一同位素质量: 417.16233138
• SMILES: n1(nnc(c1)C(=O)NCCCc1c(ncs1)C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)C(c1ccccc1)c1ccccc1)NCCCc1scnc1C
• InChI: InChI=1S/C23H23N5OS/c1-17-21(30-16-25-17)13-8-14-24-23(29)20-15-28(27-26-20)22(18-9-4-2-5-10-18)19-11-6-3-7-12-19/h2-7,9-12,15-16,22H,8,13-14H2,1H3,(H,24,29)
• InChIKey: QXZVTGPIEYFGOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.705908
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.3690786
• LogD (pH = 7.4): 4.369392
• Log P: 4.3694153
• 摩尔折射率: 129.5235 cm^3
• 极化性: 44.695087 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.1
• LOG S: -6.86
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 8