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

• ChemBase编号: 838829
• 分子式: C13H18N4O
• 平均质量: 246.30822
• 单一同位素质量: 246.14806122
• SMILES: c1(n[nH]c2c1CCC2)CN(Cc1onc(c1)C)C
• Canonical SMILES: CN(Cc1n[nH]c2c1CCC2)Cc1onc(c1)C
• InChI: InChI=1S/C13H18N4O/c1-9-6-10(18-16-9)7-17(2)8-13-11-4-3-5-12(11)14-15-13/h6H,3-5,7-8H2,1-2H3,(H,14,15)
• InChIKey: ZPCGVSTZOKQAAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl)[(3-methyl-1,2-oxazol-5-yl)methyl]amine
• IUPAC传统名: {1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl)[(3-methyl-1,2-oxazol-5-yl)methyl]amine
• 别名: N-methyl-1-(3-methyl-5-isoxazolyl)-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 15.417597
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.48852727
• LogD (pH = 7.4): 1.1895633
• Log P: 1.2124674
• 摩尔折射率: 71.2022 cm^3
• 极化性: 26.167686 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: 0.64
• LOG S: -2.36
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 4