4-methyl-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)-1H-imidazole-5-carboxamide

• ChemBase编号: 322760
• 分子式: C16H19N3O
• 平均质量: 269.34156
• 单一同位素质量: 269.15281224
• SMILES: c1(C(=O)NCc2cc3c(cc2)CCCC3)c(nc[nH]1)C
• Canonical SMILES: O=C(c1[nH]cnc1C)NCc1ccc2c(c1)CCCC2
• InChI: InChI=1S/C16H19N3O/c1-11-15(19-10-18-11)16(20)17-9-12-6-7-13-4-2-3-5-14(13)8-12/h6-8,10H,2-5,9H2,1H3,(H,17,20)(H,18,19)
• InChIKey: NVEUEOHLXAHEJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)-1H-imidazole-5-carboxamide
• IUPAC传统名: 5-methyl-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)-3H-imidazole-4-carboxamide
• 别名: 4-methyl-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)-1H-imidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.957964
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.0219815
• LogD (pH = 7.4): 2.155019
• Log P: 2.1571908
• 摩尔折射率: 79.5517 cm^3
• 极化性: 29.65967 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.65
• LOG S: -4.28
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 3