1-methyl-4-{[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl}-1H-pyrazole

• ChemBase编号: 826942
• 分子式: C19H24N6
• 平均质量: 336.43406
• 单一同位素质量: 336.2062448
• SMILES: n12c(nnc1CCc1ccccc1)CCN(Cc1cn(nc1)C)CC2
• Canonical SMILES: Cn1ncc(c1)CN1CCn2c(CC1)nnc2CCc1ccccc1
• InChI: InChI=1S/C19H24N6/c1-23-14-17(13-20-23)15-24-10-9-19-22-21-18(25(19)12-11-24)8-7-16-5-3-2-4-6-16/h2-6,13-14H,7-12,15H2,1H3
• InChIKey: UPCXNKXRRRWQII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl}-1H-pyrazole
• IUPAC传统名: 1-methyl-4-{[3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl}pyrazole
• 别名: 7-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-(2-phenylethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.692827
• LogD (pH = 7.4): 1.0701324
• Log P: 1.7523576
• 摩尔折射率: 112.0054 cm^3
• 极化性: 37.391087 Å^3
• 极化表面积: 51.77 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: 6
• 质子供体: 0
• Log P: 0.92
• LOG S: -3.56
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5