3-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-1-[4-(morpholin-4-ylmethyl)phenyl]urea

• ChemBase编号: 521210
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: n1c(n(nc1)C)CCNC(=O)Nc1ccc(CN2CCOCC2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)CN1CCOCC1)NCCc1ncnn1C
• InChI: InChI=1S/C17H24N6O2/c1-22-16(19-13-20-22)6-7-18-17(24)21-15-4-2-14(3-5-15)12-23-8-10-25-11-9-23/h2-5,13H,6-12H2,1H3,(H2,18,21,24)
• InChIKey: XRWABPJTKUFLML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.569105
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.75551176
• LogD (pH = 7.4): 0.49459416
• Log P: 0.59997576
• 摩尔折射率: 108.8281 cm^3
• 极化性: 36.180634 Å^3
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.45
• LOG S: -2.64
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 6