1-(5,6,7,8-tetrahydronaphthalen-1-yl)-3-[3-(1H-1,2,4-triazol-1-yl)propyl]urea

• ChemBase编号: 615307
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: n1cnn(c1)CCCNC(=O)Nc1c2c(ccc1)CCCC2
• Canonical SMILES: O=C(Nc1cccc2c1CCCC2)NCCCn1cncn1
• InChI: InChI=1S/C16H21N5O/c22-16(18-9-4-10-21-12-17-11-19-21)20-15-8-3-6-13-5-1-2-7-14(13)15/h3,6,8,11-12H,1-2,4-5,7,9-10H2,(H2,18,20,22)
• InChIKey: GPECKPNBDJBJJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5,6,7,8-tetrahydronaphthalen-1-yl)-3-[3-(1H-1,2,4-triazol-1-yl)propyl]urea
• IUPAC传统名: 1-(5,6,7,8-tetrahydronaphthalen-1-yl)-3-[3-(1,2,4-triazol-1-yl)propyl]urea
• 别名: N-(5,6,7,8-tetrahydronaphthalen-1-yl)-N'-[3-(1H-1,2,4-triazol-1-yl)propyl]urea

理论计算性质

JChem

• Acid pKa: 13.686549
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.156117
• LogD (pH = 7.4): 2.1563587
• Log P: 2.156362
• 摩尔折射率: 99.0085 cm^3
• 极化性: 32.034664 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.24
• LOG S: -3.3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5