3-[2-(5-amino-1H-1,2,4-triazol-3-yl)ethyl]-1-(2-{[cyclohexyl(methyl)amino]methyl}phenyl)urea

• ChemBase编号: 770735
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: n1c([nH]nc1CCNC(=O)Nc1c(CN(C2CCCCC2)C)cccc1)N
• Canonical SMILES: O=C(Nc1ccccc1CN(C1CCCCC1)C)NCCc1n[nH]c(n1)N
• InChI: InChI=1S/C19H29N7O/c1-26(15-8-3-2-4-9-15)13-14-7-5-6-10-16(14)22-19(27)21-12-11-17-23-18(20)25-24-17/h5-7,10,15H,2-4,8-9,11-13H2,1H3,(H2,21,22,27)(H3,20,23,24,25)
• InChIKey: JDNSCFUWFZTOPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(5-amino-1H-1,2,4-triazol-3-yl)ethyl]-1-(2-{[cyclohexyl(methyl)amino]methyl}phenyl)urea
• IUPAC传统名: 3-[2-(5-amino-1H-1,2,4-triazol-3-yl)ethyl]-1-(2-{[cyclohexyl(methyl)amino]methyl}phenyl)urea
• 别名: N-[2-(5-amino-1H-1,2,4-triazol-3-yl)ethyl]-N'-(2-{[cyclohexyl(methyl)amino]methyl}phenyl)urea

理论计算性质

JChem

• Acid pKa: 8.38909
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.5652316
• LogD (pH = 7.4): 0.97402024
• Log P: 1.8041047
• 摩尔折射率: 109.9092 cm^3
• 极化性: 40.368786 Å^3
• 极化表面积: 111.96 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 2.03
• LOG S: -3.64
• 极化表面积: 111.96 Å^2
• 可自由旋转的化学键: 7