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

• ChemBase编号: 371675
• 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)N(CCCN1CCOCC1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)Cc1cccc2c1cccc2)CCCN1CCOCC1
• InChI: InChI=1S/C22H27N5O2/c1-25(10-5-11-26-12-14-29-15-13-26)22(28)21-17-27(24-23-21)16-19-8-4-7-18-6-2-3-9-20(18)19/h2-4,6-9,17H,5,10-16H2,1H3
• InChIKey: WSJIFDPZFDDHKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.90310585
• LogD (pH = 7.4): 2.1682107
• Log P: 2.2781265
• 摩尔折射率: 124.84 cm^3
• 极化性: 44.180607 Å^3
• 极化表面积: 63.49 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: 0
• Log P: 2.09
• LOG S: -1.85
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7