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

• ChemBase编号: 433886
• 分子式: C22H24N6O
• 平均质量: 388.46556
• 单一同位素质量: 388.20115942
• SMILES: c1(nnn(c1)Cc1c2c(ccc1)cccc2)C(=O)N(Cc1n(ccn1)C)C(C)C
• Canonical SMILES: CC(N(C(=O)c1nnn(c1)Cc1cccc2c1cccc2)Cc1nccn1C)C
• InChI: InChI=1S/C22H24N6O/c1-16(2)28(15-21-23-11-12-26(21)3)22(29)20-14-27(25-24-20)13-18-9-6-8-17-7-4-5-10-19(17)18/h4-12,14,16H,13,15H2,1-3H3
• InChIKey: DKPMNSYZOXCZCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5458229
• LogD (pH = 7.4): 3.0766017
• Log P: 3.0942512
• 摩尔折射率: 123.8395 cm^3
• 极化性: 43.49282 Å^3
• 极化表面积: 68.84 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: 0
• Log P: 2.21
• LOG S: -4.0
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5