methyl[(3-methyl-1,2-oxazol-5-yl)methyl](4,5,6,7-tetrahydro-2H-indazol-3-ylmethyl)amine

• ChemBase编号: 636221
• 分子式: C14H20N4O
• 平均质量: 260.3348
• 单一同位素质量: 260.16371128
• SMILES: c1(c2c(n[nH]1)CCCC2)CN(Cc1onc(c1)C)C
• Canonical SMILES: CN(Cc1[nH]nc2c1CCCC2)Cc1onc(c1)C
• InChI: InChI=1S/C14H20N4O/c1-10-7-11(19-17-10)8-18(2)9-14-12-5-3-4-6-13(12)15-16-14/h7H,3-6,8-9H2,1-2H3,(H,15,16)
• InChIKey: GJCZFMNXIILUQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3-methyl-1,2-oxazol-5-yl)methyl](4,5,6,7-tetrahydro-2H-indazol-3-ylmethyl)amine
• IUPAC传统名: methyl[(3-methyl-1,2-oxazol-5-yl)methyl](4,5,6,7-tetrahydro-2H-indazol-3-ylmethyl)amine
• 别名: N-methyl-1-(3-methyl-5-isoxazolyl)-N-(4,5,6,7-tetrahydro-2H-indazol-3-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 15.677156
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.547936
• LogD (pH = 7.4): 1.5517381
• Log P: 1.6053877
• 摩尔折射率: 75.7476 cm^3
• 极化性: 28.004374 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: 1.2
• LOG S: -2.59
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 4