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

• ChemBase编号: 642740
• 分子式: C13H19N5O
• 平均质量: 261.32286
• 单一同位素质量: 261.15896025
• SMILES: n1n2c(cc1CN(Cc1oncc1)C)CNCCC2
• Canonical SMILES: CN(Cc1ccno1)Cc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C13H19N5O/c1-17(10-13-3-5-15-19-13)9-11-7-12-8-14-4-2-6-18(12)16-11/h3,5,7,14H,2,4,6,8-10H2,1H3
• InChIKey: IIEFNOGPACVYGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.6251469
• LogD (pH = 7.4): -1.4709052
• Log P: -0.20022108
• 摩尔折射率: 84.9359 cm^3
• 极化性: 27.847157 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: -0.81
• LOG S: 0.58
• 极化表面积: 59.12 Å^2
• 可自由旋转的化学键: 4