methyl[(5-phenyl-1,2-oxazol-3-yl)methyl]{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}amine

• ChemBase编号: 736603
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: n1n2c(cc1CN(Cc1noc(c1)c1ccccc1)C)CNCC2
• Canonical SMILES: CN(Cc1nn2c(c1)CNCC2)Cc1noc(c1)c1ccccc1
• InChI: InChI=1S/C18H21N5O/c1-22(12-15-9-17-11-19-7-8-23(17)20-15)13-16-10-18(24-21-16)14-5-3-2-4-6-14/h2-6,9-10,19H,7-8,11-13H2,1H3
• InChIKey: KTTAOERLXDDXIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(5-phenyl-1,2-oxazol-3-yl)methyl]{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}amine
• IUPAC传统名: methyl[(5-phenyl-1,2-oxazol-3-yl)methyl]{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}amine
• 别名: N-methyl-1-(5-phenyl-3-isoxazolyl)-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9717886
• LogD (pH = 7.4): 1.0348049
• Log P: 1.4685165
• 摩尔折射率: 104.6845 cm^3
• 极化性: 36.963886 Å^3
• 极化表面积: 59.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.71
• LOG S: -1.16
• 极化表面积: 59.12 Å^2
• 可自由旋转的化学键: 5