N-{[1-(morpholin-4-yl)cycloheptyl]methyl}-1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 371102
• 分子式: C26H33N5O2
• 平均质量: 447.57252
• 单一同位素质量: 447.26342532
• SMILES: c1(nnn(c1)Cc1c2c(ccc1)cccc2)C(=O)NCC1(N2CCOCC2)CCCCCC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1cccc2c1cccc2)NCC1(CCCCCC1)N1CCOCC1
• InChI: InChI=1S/C26H33N5O2/c32-25(27-20-26(12-5-1-2-6-13-26)30-14-16-33-17-15-30)24-19-31(29-28-24)18-22-10-7-9-21-8-3-4-11-23(21)22/h3-4,7-11,19H,1-2,5-6,12-18,20H2,(H,27,32)
• InChIKey: ITWRJHFXSQYNSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(morpholin-4-yl)cycloheptyl]methyl}-1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-{[1-(morpholin-4-yl)cycloheptyl]methyl}-1-(naphthalen-1-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-{[1-(4-morpholinyl)cycloheptyl]methyl}-1-(1-naphthylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.698921
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4047513
• LogD (pH = 7.4): 3.9265418
• Log P: 4.1620984
• 摩尔折射率: 140.5827 cm^3
• 极化性: 50.822742 Å^3
• 极化表面积: 72.28 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: 1
• Log P: 4.55
• LOG S: -4.2
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6