3-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-3-methyl-1-[3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]urea

• ChemBase编号: 399735
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: c1(n[nH]c2c1CCCCC2)CN(C(=O)Nc1cc(Cn2ncnc2)ccc1)C
• Canonical SMILES: CN(C(=O)Nc1cccc(c1)Cn1ncnc1)Cc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C20H25N7O/c1-26(12-19-17-8-3-2-4-9-18(17)24-25-19)20(28)23-16-7-5-6-15(10-16)11-27-14-21-13-22-27/h5-7,10,13-14H,2-4,8-9,11-12H2,1H3,(H,23,28)(H,24,25)
• InChIKey: FGKVAVUZGNJPDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-3-methyl-1-[3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]urea
• IUPAC传统名: 3-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-3-methyl-1-[3-(1,2,4-triazol-1-ylmethyl)phenyl]urea
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methyl-N'-[3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.317914
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5612874
• LogD (pH = 7.4): 2.5616171
• Log P: 2.561622
• 摩尔折射率: 121.9737 cm^3
• 极化性: 40.19788 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: 1.97
• LOG S: -3.65
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 5