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

• ChemBase编号: 352733
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: n1[nH]c2c(c1CNc1nc(c3oc(cc3)C)cnn1)CCCCC2
• Canonical SMILES: Cc1ccc(o1)c1cnnc(n1)NCc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C17H20N6O/c1-11-7-8-16(24-11)15-10-19-23-17(20-15)18-9-14-12-5-3-2-4-6-13(12)21-22-14/h7-8,10H,2-6,9H2,1H3,(H,21,22)(H,18,20,23)
• InChIKey: UKTNMOYPVRURAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.613366
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.285341
• LogD (pH = 7.4): 2.285432
• Log P: 2.2854588
• 摩尔折射率: 94.9227 cm^3
• 极化性: 34.955082 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: 3.04
• LOG S: -5.08
• 极化表面积: 92.52 Å^2
• 可自由旋转的化学键: 4