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

• ChemBase编号: 660666
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: n1[nH]c2c(c1CNC(=O)Nc1cc(c3nc(ncc3)C)ccc1)CCCCC2
• Canonical SMILES: O=C(Nc1cccc(c1)c1ccnc(n1)C)NCc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C21H24N6O/c1-14-22-11-10-18(24-14)15-6-5-7-16(12-15)25-21(28)23-13-20-17-8-3-2-4-9-19(17)26-27-20/h5-7,10-12H,2-4,8-9,13H2,1H3,(H,26,27)(H2,23,25,28)
• InChIKey: GZRRSVCNJZDOHY-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}-1-[3-(2-methylpyrimidin-4-yl)phenyl]urea
• IUPAC传统名: 3-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-1-[3-(2-methylpyrimidin-4-yl)phenyl]urea
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N'-[3-(2-methylpyrimidin-4-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.312149
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.6039307
• LogD (pH = 7.4): 3.6056516
• Log P: 3.605674
• 摩尔折射率: 110.4398 cm^3
• 极化性: 41.98863 Å^3
• 极化表面积: 95.59 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: 2.87
• LOG S: -4.4
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 4