1-(2-{[methyl(2-methylpropyl)amino]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl)-3-(4H-1,2,4-triazol-4-yl)propan-1-one

• ChemBase编号: 641981
• 分子式: C18H29N7O
• 平均质量: 359.46916
• 单一同位素质量: 359.24335858
• SMILES: c12n(nc(c1)CN(CC(C)C)C)CCCN(C(=O)CCn1cnnc1)C2
• Canonical SMILES: CC(CN(Cc1nn2c(c1)CN(CCC2)C(=O)CCn1cnnc1)C)C
• InChI: InChI=1S/C18H29N7O/c1-15(2)10-22(3)11-16-9-17-12-24(6-4-7-25(17)21-16)18(26)5-8-23-13-19-20-14-23/h9,13-15H,4-8,10-12H2,1-3H3
• InChIKey: DIZCELYNIWQBDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[methyl(2-methylpropyl)amino]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl)-3-(4H-1,2,4-triazol-4-yl)propan-1-one
• IUPAC传统名: 1-(2-{[methyl(2-methylpropyl)amino]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl)-3-(1,2,4-triazol-4-yl)propan-1-one
• 别名: N,2-dimethyl-N-({5-[3-(4H-1,2,4-triazol-4-yl)propanoyl]-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.773197
• LogD (pH = 7.4): -1.007971
• Log P: -0.2986533
• 摩尔折射率: 114.5799 cm^3
• 极化性: 38.618046 Å^3
• 极化表面积: 72.08 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: 5
• 质子供体: 0
• Log P: 0.05
• LOG S: -3.17
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 7