5-(1-benzofuran-2-yl)-N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-1,2,4-triazin-3-amine

• ChemBase编号: 545109
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: c1(oc2c(c1)cccc2)c1nc(nnc1)NCc1n[nH]c2c1CCCCC2
• Canonical SMILES: C1CCc2c(CC1)c(n[nH]2)CNc1nncc(n1)c1cc2c(o1)cccc2
• InChI: InChI=1S/C20H20N6O/c1-2-7-14-15(8-3-1)24-25-16(14)11-21-20-23-17(12-22-26-20)19-10-13-6-4-5-9-18(13)27-19/h4-6,9-10,12H,1-3,7-8,11H2,(H,24,25)(H,21,23,26)
• InChIKey: LDYUDOQRBMNNII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-benzofuran-2-yl)-N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-1,2,4-triazin-3-amine
• IUPAC传统名: 5-(1-benzofuran-2-yl)-N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-1,2,4-triazin-3-amine
• 别名: 5-(1-benzofuran-2-yl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 11.600649
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.104659
• LogD (pH = 7.4): 3.104748
• Log P: 3.1047754
• 摩尔折射率: 106.1007 cm^3
• 极化性: 40.716614 Å^3
• 极化表面积: 92.52 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: 5
• 质子供体: 2
• Log P: 3.92
• LOG S: -5.71
• 极化表面积: 92.52 Å^2
• 可自由旋转的化学键: 4