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

• ChemBase编号: 582481
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: c1(nnn(c1)Cc1c2c(ccc1)cccc2)C(=O)NC(CN1CCOCC1)(C)C
• Canonical SMILES: O=C(c1nnn(c1)Cc1cccc2c1cccc2)NC(CN1CCOCC1)(C)C
• InChI: InChI=1S/C22H27N5O2/c1-22(2,16-26-10-12-29-13-11-26)23-21(28)20-15-27(25-24-20)14-18-8-5-7-17-6-3-4-9-19(17)18/h3-9,15H,10-14,16H2,1-2H3,(H,23,28)
• InChIKey: JYFDPFBDWHPXJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.941912
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7242147
• LogD (pH = 7.4): 2.648475
• Log P: 2.6916423
• 摩尔折射率: 124.1349 cm^3
• 极化性: 44.180676 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: 5
• 质子供体: 1
• Log P: 1.18
• LOG S: -3.08
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6