N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 481447
• 分子式: C14H21N7OS
• 平均质量: 335.42784
• 单一同位素质量: 335.15282933
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)NCc1nnc(s1)CC
• Canonical SMILES: CCc1nnc(s1)CNC(=O)c1nnn(c1)CC1CCCNC1
• InChI: InChI=1S/C14H21N7OS/c1-2-12-18-19-13(23-12)7-16-14(22)11-9-21(20-17-11)8-10-4-3-5-15-6-10/h9-10,15H,2-8H2,1H3,(H,16,22)
• InChIKey: NXNKZFIQWATLCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.431093
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.208363
• LogD (pH = 7.4): -2.7355986
• Log P: -0.18661976
• 摩尔折射率: 100.1355 cm^3
• 极化性: 32.925 Å^3
• 极化表面积: 97.62 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: 6
• 质子供体: 2
• Log P: -0.95
• LOG S: -2.15
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 6