3-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-1-[4-(4-methyl-4H-1,2,4-triazol-3-yl)phenyl]urea

• ChemBase编号: 494288
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: c1(n(cnn1)C)c1ccc(NC(=O)NCC2(CC2)Cn2cncc2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)c1nncn1C)NCC1(CC1)Cn1cncc1
• InChI: InChI=1S/C18H21N7O/c1-24-13-21-23-16(24)14-2-4-15(5-3-14)22-17(26)20-10-18(6-7-18)11-25-9-8-19-12-25/h2-5,8-9,12-13H,6-7,10-11H2,1H3,(H2,20,22,26)
• InChIKey: QESAHTZPSQVTDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.115985
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.2127707
• LogD (pH = 7.4): 0.67735153
• Log P: 0.7454472
• 摩尔折射率: 111.4267 cm^3
• 极化性: 37.35857 Å^3
• 极化表面积: 89.66 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: 4
• 质子供体: 2
• Log P: 1.14
• LOG S: -2.74
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 6