N,4-dimethyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-imidazole-2-carboxamide

• ChemBase编号: 608727
• 分子式: C16H19N3O
• 平均质量: 269.34156
• 单一同位素质量: 269.15281224
• SMILES: c1(C(=O)N(C2c3c(CCC2)cccc3)C)nc(c[nH]1)C
• Canonical SMILES: Cc1c[nH]c(n1)C(=O)N(C1CCCc2c1cccc2)C
• InChI: InChI=1S/C16H19N3O/c1-11-10-17-15(18-11)16(20)19(2)14-9-5-7-12-6-3-4-8-13(12)14/h3-4,6,8,10,14H,5,7,9H2,1-2H3,(H,17,18)
• InChIKey: ZKUJLSSGQHIVEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4-dimethyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-imidazole-2-carboxamide
• IUPAC传统名: N,4-dimethyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-imidazole-2-carboxamide
• 别名: N,4-dimethyl-N-(1,2,3,4-tetrahydro-1-naphthalenyl)-1H-imidazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.235281
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3731575
• LogD (pH = 7.4): 2.3748655
• Log P: 2.3749492
• 摩尔折射率: 78.7477 cm^3
• 极化性: 29.741821 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.98
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2