[3-(2,5-dimethylphenoxy)propyl](methyl){4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}amine

• ChemBase编号: 576134
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: n1n2c(cc1CN(CCCOc1c(ccc(c1)C)C)C)CNCCC2
• Canonical SMILES: CN(Cc1nn2c(c1)CNCCC2)CCCOc1cc(C)ccc1C
• InChI: InChI=1S/C20H30N4O/c1-16-6-7-17(2)20(12-16)25-11-5-9-23(3)15-18-13-19-14-21-8-4-10-24(19)22-18/h6-7,12-13,21H,4-5,8-11,14-15H2,1-3H3
• InChIKey: WGLMXPVMJUAIMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1166914
• LogD (pH = 7.4): 1.0291791
• Log P: 2.5216115
• 摩尔折射率: 114.5038 cm^3
• 极化性: 39.75909 Å^3
• 极化表面积: 42.32 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: 4
• 质子供体: 1
• Log P: 2.37
• LOG S: -2.71
• 极化表面积: 42.32 Å^2
• 可自由旋转的化学键: 7