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

• ChemBase编号: 340703
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: n1n2c(cc1CN(Cc1ccc(Oc3ccccc3)cc1)C)CNCCC2
• Canonical SMILES: CN(Cc1nn2c(c1)CNCCC2)Cc1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C22H26N4O/c1-25(17-19-14-20-15-23-12-5-13-26(20)24-19)16-18-8-10-22(11-9-18)27-21-6-3-2-4-7-21/h2-4,6-11,14,23H,5,12-13,15-17H2,1H3
• InChIKey: YXFOTOSFDKFPIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(4-phenoxyphenyl)methyl]{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}amine
• IUPAC传统名: methyl[(4-phenoxyphenyl)methyl]{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}amine
• 别名: N-methyl-1-(4-phenoxyphenyl)-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: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.196958
• LogD (pH = 7.4): 1.6584284
• Log P: 3.0155196
• 摩尔折射率: 119.8572 cm^3
• 极化性: 42.209156 Å^3
• 极化表面积: 42.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.32
• LOG S: -3.67
• 极化表面积: 42.32 Å^2
• 可自由旋转的化学键: 6