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

• ChemBase编号: 316492
• 分子式: C15H22N4O
• 平均质量: 274.36138
• 单一同位素质量: 274.17936134
• SMILES: c1(n[nH]c2c1CCCCC2)CN(Cc1onc(c1)C)C
• Canonical SMILES: CN(Cc1n[nH]c2c1CCCCC2)Cc1onc(c1)C
• InChI: InChI=1S/C15H22N4O/c1-11-8-12(20-18-11)9-19(2)10-15-13-6-4-3-5-7-14(13)16-17-15/h8H,3-7,9-10H2,1-2H3,(H,16,17)
• InChIKey: GYDBOBFONAZSRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.42296
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3773854
• LogD (pH = 7.4): 2.078683
• Log P: 2.1016047
• 摩尔折射率: 80.4042 cm^3
• 极化性: 29.844051 Å^3
• 极化表面积: 57.95 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: 1
• Log P: 2.52
• LOG S: -2.34
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 4