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

• ChemBase编号: 322055
• 分子式: C25H31N5O2
• 平均质量: 433.54594
• 单一同位素质量: 433.24777526
• SMILES: c1(nnn(c1)Cc1c2c(ccc1)cccc2)C(=O)NCC1(N2CCOCC2)CCCCC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1cccc2c1cccc2)NCC1(CCCCC1)N1CCOCC1
• InChI: InChI=1S/C25H31N5O2/c31-24(26-19-25(11-4-1-5-12-25)29-13-15-32-16-14-29)23-18-30(28-27-23)17-21-9-6-8-20-7-2-3-10-22(20)21/h2-3,6-10,18H,1,4-5,11-17,19H2,(H,26,31)
• InChIKey: ILLVFEKIQSOVEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.698914
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.177451
• LogD (pH = 7.4): 3.56263
• Log P: 3.71753
• 摩尔折射率: 135.9817 cm^3
• 极化性: 48.97912 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: 3.99
• LOG S: -4.44
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6