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

• ChemBase编号: 789251
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: n1n2c(cc1CN(Cc1noc3c1CCCC3)C)CNCC2
• Canonical SMILES: CN(Cc1noc2c1CCCC2)Cc1cc2n(n1)CCNC2
• InChI: InChI=1S/C16H23N5O/c1-20(10-12-8-13-9-17-6-7-21(13)18-12)11-15-14-4-2-3-5-16(14)22-19-15/h8,17H,2-7,9-11H2,1H3
• InChIKey: HIIBSXSVOIADGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl})(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amine
• IUPAC传统名: methyl({4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl})(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amine
• 别名: N-methyl-1-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-yl)-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): -1.1844325
• LogD (pH = 7.4): 0.68736017
• Log P: 1.1176379
• 摩尔折射率: 97.1845 cm^3
• 极化性: 32.483776 Å^3
• 极化表面积: 59.12 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: 1
• Log P: 0.49
• LOG S: -0.81
• 极化表面积: 59.12 Å^2
• 可自由旋转的化学键: 4