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

• ChemBase编号: 356582
• 分子式: C17H26N6OS
• 平均质量: 362.49294
• 单一同位素质量: 362.18888048
• SMILES: c1(nnn(c1)CCN1CCCCC1)C(=O)NCCCc1c(ncs1)C
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCCCC1)NCCCc1scnc1C
• InChI: InChI=1S/C17H26N6OS/c1-14-16(25-13-19-14)6-5-7-18-17(24)15-12-23(21-20-15)11-10-22-8-3-2-4-9-22/h12-13H,2-11H2,1H3,(H,18,24)
• InChIKey: AAYDGMHFHMGZLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.730415
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2146685
• LogD (pH = 7.4): 0.51979214
• Log P: 1.7297127
• 摩尔折射率: 110.7892 cm^3
• 极化性: 37.405773 Å^3
• 极化表面积: 75.94 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: 6
• 质子供体: 1
• Log P: 1.32
• LOG S: -3.97
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 8