3-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-3-methyl-1-[3-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]urea

• ChemBase编号: 836966
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: c1(n[nH]c2c1CCC2)CN(C(=O)Nc1cc(c2nnc([nH]2)C)ccc1)C
• Canonical SMILES: O=C(N(Cc1n[nH]c2c1CCC2)C)Nc1cccc(c1)c1nnc([nH]1)C
• InChI: InChI=1S/C18H21N7O/c1-11-19-17(24-21-11)12-5-3-6-13(9-12)20-18(26)25(2)10-16-14-7-4-8-15(14)22-23-16/h3,5-6,9H,4,7-8,10H2,1-2H3,(H,20,26)(H,22,23)(H,19,21,24)
• InChIKey: MSZCYGUIIDVAIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-3-methyl-1-[3-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]urea
• IUPAC传统名: 3-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-3-methyl-1-[3-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]urea
• 别名: N-methyl-N'-[3-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 10.521703
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.2740763
• LogD (pH = 7.4): 1.2752761
• Log P: 1.2755843
• 摩尔折射率: 112.7949 cm^3
• 极化性: 37.196823 Å^3
• 极化表面积: 102.59 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: 4
• 质子供体: 3
• Log P: 0.7
• LOG S: -2.36
• 极化表面积: 102.59 Å^2
• 可自由旋转的化学键: 4