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

• ChemBase编号: 695049
• 分子式: C19H26N8
• 平均质量: 366.46334
• 单一同位素质量: 366.22804287
• SMILES: c12n(nc(c1)CN(Cc1n(cnn1)CC)C)CCCN(C2)c1ccncc1
• Canonical SMILES: CCn1cnnc1CN(Cc1nn2c(c1)CN(CCC2)c1ccncc1)C
• InChI: InChI=1S/C19H26N8/c1-3-25-15-21-22-19(25)14-24(2)12-16-11-18-13-26(9-4-10-27(18)23-16)17-5-7-20-8-6-17/h5-8,11,15H,3-4,9-10,12-14H2,1-2H3
• InChIKey: OTVSGISIXOXQDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-ethyl-4H-1,2,4-triazol-3-yl)methyl](methyl){[5-(pyridin-4-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}amine
• IUPAC传统名: [(4-ethyl-1,2,4-triazol-3-yl)methyl](methyl){[5-(pyridin-4-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}amine
• 别名: 1-(4-ethyl-4H-1,2,4-triazol-3-yl)-N-methyl-N-{[5-(4-pyridinyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.9141667
• LogD (pH = 7.4): -0.6811841
• Log P: 0.14645691
• 摩尔折射率: 119.396 cm^3
• 极化性: 39.702568 Å^3
• 极化表面积: 67.9 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: 5
• 质子供体: 0
• Log P: 0.5
• LOG S: -1.29
• 极化表面积: 67.9 Å^2
• 可自由旋转的化学键: 6