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

• ChemBase编号: 412556
• 分子式: C23H33N5O2
• 平均质量: 411.54042
• 单一同位素质量: 411.26342532
• SMILES: c1(nnn(c1)CCc1ccccc1)C(=O)NCC1(N2CCOCC2)CCCCCC1
• Canonical SMILES: O=C(c1nnn(c1)CCc1ccccc1)NCC1(CCCCCC1)N1CCOCC1
• InChI: InChI=1S/C23H33N5O2/c29-22(21-18-28(26-25-21)13-10-20-8-4-3-5-9-20)24-19-23(11-6-1-2-7-12-23)27-14-16-30-17-15-27/h3-5,8-9,18H,1-2,6-7,10-17,19H2,(H,24,29)
• InChIKey: SEKATPSLIAXBIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.707903
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7023679
• LogD (pH = 7.4): 3.225046
• Log P: 3.461283
• 摩尔折射率: 128.8875 cm^3
• 极化性: 45.085476 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.7
• LOG S: -3.92
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7