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

• ChemBase编号: 517190
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(n[nH]c2c1CCCCC2)CN(C(=O)Nc1c2c(nnc(c2)C)ccc1)C
• Canonical SMILES: Cc1nnc2c(c1)c(ccc2)NC(=O)N(Cc1n[nH]c2c1CCCCC2)C
• InChI: InChI=1S/C20H24N6O/c1-13-11-15-16(9-6-10-18(15)23-22-13)21-20(27)26(2)12-19-14-7-4-3-5-8-17(14)24-25-19/h6,9-11H,3-5,7-8,12H2,1-2H3,(H,21,27)(H,24,25)
• InChIKey: GONJQGWVSTYENJ-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-methylcinnolin-5-yl)urea
• IUPAC传统名: 3-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-3-methyl-1-(3-methylcinnolin-5-yl)urea
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methyl-N'-(3-methylcinnolin-5-yl)urea

理论计算性质

JChem

• Acid pKa: 12.52146
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4020653
• LogD (pH = 7.4): 2.4050221
• Log P: 2.4050632
• 摩尔折射率: 107.6597 cm^3
• 极化性: 40.399162 Å^3
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.25
• LOG S: -3.78
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 3