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

• ChemBase编号: 484446
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: c12n(nc(c1)CN(Cc1oncc1)C)CCCN(C2)CC(c1ccccc1)C
• Canonical SMILES: CN(Cc1ccno1)Cc1nn2c(c1)CN(CCC2)CC(c1ccccc1)C
• InChI: InChI=1S/C22H29N5O/c1-18(19-7-4-3-5-8-19)14-26-11-6-12-27-21(16-26)13-20(24-27)15-25(2)17-22-9-10-23-28-22/h3-5,7-10,13,18H,6,11-12,14-17H2,1-2H3
• InChIKey: JUXAYIVGZITZMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.52754724
• LogD (pH = 7.4): 1.7782308
• Log P: 2.560934
• 摩尔折射率: 124.0698 cm^3
• 极化性: 42.88225 Å^3
• 极化表面积: 50.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.94
• LOG S: -2.62
• 极化表面积: 50.33 Å^2
• 可自由旋转的化学键: 7