[(dimethyl-1,2-oxazol-4-yl)methyl](methyl){4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}amine

• ChemBase编号: 456747
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: c1(c(onc1C)C)CN(Cc1nn2c(c1)CNCCC2)C
• Canonical SMILES: CN(Cc1c(C)noc1C)Cc1cc2n(n1)CCCNC2
• InChI: InChI=1S/C15H23N5O/c1-11-15(12(2)21-18-11)10-19(3)9-13-7-14-8-16-5-4-6-20(14)17-13/h7,16H,4-6,8-10H2,1-3H3
• InChIKey: ADUNLZRDNBPBBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(dimethyl-1,2-oxazol-4-yl)methyl](methyl){4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}amine
• IUPAC传统名: [(dimethyl-1,2-oxazol-4-yl)methyl](methyl){4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}amine
• 别名: 1-(3,5-dimethyl-4-isoxazolyl)-N-methyl-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3743532
• LogD (pH = 7.4): -1.0681605
• Log P: 0.21070929
• 摩尔折射率: 94.7996 cm^3
• 极化性: 31.367887 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: 0.11
• LOG S: -0.4
• 极化表面积: 59.12 Å^2
• 可自由旋转的化学键: 4