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

• ChemBase编号: 540993
• 分子式: C18H25N7O2
• 平均质量: 371.4368
• 单一同位素质量: 371.20697308
• SMILES: c1(ncnn1C)C(NC(=O)Nc1cc(C(=O)N2CCN(CC2)C)ccc1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)c1cccc(c1)NC(=O)NC(c1ncnn1C)C
• InChI: InChI=1S/C18H25N7O2/c1-13(16-19-12-20-24(16)3)21-18(27)22-15-6-4-5-14(11-15)17(26)25-9-7-23(2)8-10-25/h4-6,11-13H,7-10H2,1-3H3,(H2,21,22,27)
• InChIKey: TXMIVYUVSGIXOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.150056
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.99428093
• LogD (pH = 7.4): 0.25018552
• Log P: 0.35394296
• 摩尔折射率: 115.9273 cm^3
• 极化性: 38.341312 Å^3
• 极化表面积: 95.39 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: 5
• 质子供体: 2
• Log P: -0.75
• LOG S: -2.58
• 极化表面积: 95.39 Å^2
• 可自由旋转的化学键: 4