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

• ChemBase编号: 555847
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: c1(n[nH]c2c1CCC2)CN(C(=O)Nc1cc(n2cnnc2)ccc1CC)C
• Canonical SMILES: CCc1ccc(cc1NC(=O)N(Cc1n[nH]c2c1CCC2)C)n1cnnc1
• InChI: InChI=1S/C19H23N7O/c1-3-13-7-8-14(26-11-20-21-12-26)9-17(13)22-19(27)25(2)10-18-15-5-4-6-16(15)23-24-18/h7-9,11-12H,3-6,10H2,1-2H3,(H,22,27)(H,23,24)
• InChIKey: BKZQTVUWBFTZMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.269145
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9671268
• LogD (pH = 7.4): 1.9673702
• Log P: 1.9673738
• 摩尔折射率: 117.8884 cm^3
• 极化性: 39.03722 Å^3
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.05
• LOG S: -3.62
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 5