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

• ChemBase编号: 383897
• 分子式: C17H28N6
• 平均质量: 316.44442
• 单一同位素质量: 316.23754493
• SMILES: c12n(nc(c1)CN(CCCc1cn(nc1)C)C)CCCN(C2)C
• Canonical SMILES: CN(Cc1nn2c(c1)CN(CCC2)C)CCCc1cnn(c1)C
• InChI: InChI=1S/C17H28N6/c1-20(7-4-6-15-11-18-22(3)12-15)13-16-10-17-14-21(2)8-5-9-23(17)19-16/h10-12H,4-9,13-14H2,1-3H3
• InChIKey: QPRTVMDVTPGEPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.1994305
• LogD (pH = 7.4): -0.8888022
• Log P: 1.0593703
• 摩尔折射率: 117.1705 cm^3
• 极化性: 35.874798 Å^3
• 极化表面积: 42.12 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: 0
• Log P: 0.51
• LOG S: -0.94
• 极化表面积: 42.12 Å^2
• 可自由旋转的化学键: 6