3-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)urea

• ChemBase编号: 515264
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(C(C2CC2)NC(=O)Nc2c3c(ccc2)CCCC3)n(ccn1)C
• Canonical SMILES: O=C(NC(c1nccn1C)C1CC1)Nc1cccc2c1CCCC2
• InChI: InChI=1S/C19H24N4O/c1-23-12-11-20-18(23)17(14-9-10-14)22-19(24)21-16-8-4-6-13-5-2-3-7-15(13)16/h4,6,8,11-12,14,17H,2-3,5,7,9-10H2,1H3,(H2,21,22,24)
• InChIKey: IAYOGQKSNXXBAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)urea
• IUPAC传统名: 3-[cyclopropyl(1-methylimidazol-2-yl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)urea
• 别名: N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-N'-(5,6,7,8-tetrahydronaphthalen-1-yl)urea

理论计算性质

JChem

• Acid pKa: 13.606221
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.9427042
• LogD (pH = 7.4): 3.4338863
• Log P: 3.44872
• 摩尔折射率: 95.455 cm^3
• 极化性: 35.786892 Å^3
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.3
• LOG S: -4.38
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 4