3-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-1-(2,3-dihydro-1H-inden-2-yl)urea

• ChemBase编号: 403056
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: n1c(NC(=O)NC2Cc3c(C2)cccc3)[nH]nc1C1CCCCC1
• Canonical SMILES: O=C(Nc1[nH]nc(n1)C1CCCCC1)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C18H23N5O/c24-18(19-15-10-13-8-4-5-9-14(13)11-15)21-17-20-16(22-23-17)12-6-2-1-3-7-12/h4-5,8-9,12,15H,1-3,6-7,10-11H2,(H3,19,20,21,22,23,24)
• InChIKey: ITNVYYYGNLCYFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-1-(2,3-dihydro-1H-inden-2-yl)urea
• IUPAC传统名: 3-(5-cyclohexyl-2H-1,2,4-triazol-3-yl)-1-(2,3-dihydro-1H-inden-2-yl)urea
• 别名: N-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-N'-(2,3-dihydro-1H-inden-2-yl)urea

理论计算性质

JChem

• Acid pKa: 7.6727586
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 4.198421
• LogD (pH = 7.4): 4.0220284
• Log P: 4.201248
• 摩尔折射率: 95.0032 cm^3
• 极化性: 35.06563 Å^3
• 极化表面积: 82.7 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: 3
• 质子供体: 3
• Log P: 4.17
• LOG S: -5.13
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 3