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

• ChemBase编号: 735213
• 分子式: C20H26N6
• 平均质量: 350.46064
• 单一同位素质量: 350.22189486
• SMILES: n1(ncc(c1)CN(Cc1nn2c(c1)CNCCC2)C)c1c(C)cccc1
• Canonical SMILES: CN(Cc1nn2c(c1)CNCCC2)Cc1cnn(c1)c1ccccc1C
• InChI: InChI=1S/C20H26N6/c1-16-6-3-4-7-20(16)26-14-17(11-22-26)13-24(2)15-18-10-19-12-21-8-5-9-25(19)23-18/h3-4,6-7,10-11,14,21H,5,8-9,12-13,15H2,1-2H3
• InChIKey: QZLXCGJSXFKZPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}){4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}amine
• IUPAC传统名: methyl({[1-(2-methylphenyl)pyrazol-4-yl]methyl}){4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}amine
• 别名: N-methyl-1-[1-(2-methylphenyl)-1H-pyrazol-4-yl]-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): -1.5223454
• LogD (pH = 7.4): 0.8322851
• Log P: 2.1144724
• 摩尔折射率: 117.0193 cm^3
• 极化性: 40.71702 Å^3
• 极化表面积: 50.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.68
• LOG S: -2.18
• 极化表面积: 50.91 Å^2
• 可自由旋转的化学键: 5