7-(9H-fluoren-2-ylmethyl)-3-methyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine

• ChemBase编号: 356570
• 分子式: C21H22N4
• 平均质量: 330.42618
• 单一同位素质量: 330.18444672
• SMILES: n12c(nnc1C)CCN(Cc1cc3c(c4c(C3)cccc4)cc1)CC2
• Canonical SMILES: Cc1nnc2n1CCN(CC2)Cc1ccc2c(c1)Cc1c2cccc1
• InChI: InChI=1S/C21H22N4/c1-15-22-23-21-8-9-24(10-11-25(15)21)14-16-6-7-20-18(12-16)13-17-4-2-3-5-19(17)20/h2-7,12H,8-11,13-14H2,1H3
• InChIKey: NMSAPVZMBYYNFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(9H-fluoren-2-ylmethyl)-3-methyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC传统名: 7-(9H-fluoren-2-ylmethyl)-3-methyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 7-(9H-fluoren-2-ylmethyl)-3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

理论计算性质

JChem

• Acid pKa: 17.70931
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.30431396
• LogD (pH = 7.4): 2.0744472
• Log P: 2.8113627
• 摩尔折射率: 102.5945 cm^3
• 极化性: 39.499836 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.79
• LOG S: -4.4
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 2