4-[1-tert-butyl-5-(morpholin-4-ylmethyl)-1H-1,2,4-triazol-3-yl]benzamide

• ChemBase编号: 455495
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(nc(nn1C(C)(C)C)c1ccc(C(=O)N)cc1)CN1CCOCC1
• Canonical SMILES: NC(=O)c1ccc(cc1)c1nn(c(n1)CN1CCOCC1)C(C)(C)C
• InChI: InChI=1S/C18H25N5O2/c1-18(2,3)23-15(12-22-8-10-25-11-9-22)20-17(21-23)14-6-4-13(5-7-14)16(19)24/h4-7H,8-12H2,1-3H3,(H2,19,24)
• InChIKey: NTLOKQRWTNLKFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-tert-butyl-5-(morpholin-4-ylmethyl)-1H-1,2,4-triazol-3-yl]benzamide
• IUPAC传统名: 4-[1-tert-butyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]benzamide
• 别名: 4-[1-tert-butyl-5-(morpholin-4-ylmethyl)-1H-1,2,4-triazol-3-yl]benzamide

理论计算性质

JChem

• Acid pKa: 13.907423
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3399428
• LogD (pH = 7.4): 1.5242257
• Log P: 1.5271628
• 摩尔折射率: 119.3748 cm^3
• 极化性: 37.34355 Å^3
• 极化表面积: 86.27 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: 1
• Log P: 1.94
• LOG S: -3.36
• 极化表面积: 86.27 Å^2
• 可自由旋转的化学键: 5