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

• ChemBase编号: 610603
• 分子式: C16H26N6
• 平均质量: 302.41784
• 单一同位素质量: 302.22189486
• SMILES: n1n2c(cc1CN(CCCc1cn(nc1)C)C)CNCCC2
• Canonical SMILES: CN(Cc1nn2c(c1)CNCCC2)CCCc1cnn(c1)C
• InChI: InChI=1S/C16H26N6/c1-20(7-3-5-14-10-18-21(2)12-14)13-15-9-16-11-17-6-4-8-22(16)19-15/h9-10,12,17H,3-8,11,13H2,1-2H3
• InChIKey: XOEKQTUJKPOUAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[3-(1-methyl-1H-pyrazol-4-yl)propyl]{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}amine
• IUPAC传统名: methyl[3-(1-methylpyrazol-4-yl)propyl]{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}amine
• 别名: N-methyl-3-(1-methyl-1H-pyrazol-4-yl)-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): -4.3363743
• LogD (pH = 7.4): -1.0227026
• Log P: 0.67632234
• 摩尔折射率: 111.8758 cm^3
• 极化性: 34.03253 Å^3
• 极化表面积: 50.91 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: 0.07
• LOG S: -1.77
• 极化表面积: 50.91 Å^2
• 可自由旋转的化学键: 6