3-(2-phenylethyl)-7-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine

• ChemBase编号: 465556
• 分子式: C24H32N4
• 平均质量: 376.53768
• 单一同位素质量: 376.26269704
• SMILES: n12c(nnc1CCc1ccccc1)CCN(CC1=CC[C@@H](C(=C)C)CC1)CC2
• Canonical SMILES: CC(=C)[C@H]1CCC(=CC1)CN1CCc2n(CC1)c(nn2)CCc1ccccc1
• InChI: InChI=1S/C24H32N4/c1-19(2)22-11-8-21(9-12-22)18-27-15-14-24-26-25-23(28(24)17-16-27)13-10-20-6-4-3-5-7-20/h3-8,22H,1,9-18H2,2H3/t22-/m1/s1
• InChIKey: GYWHBKAVGKXEOX-JOCHJYFZSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-phenylethyl)-7-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC传统名: 3-(2-phenylethyl)-7-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 7-{[(4S)-4-isopropenyl-1-cyclohexen-1-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5440145
• LogD (pH = 7.4): 3.3134356
• Log P: 4.057643
• 摩尔折射率: 118.4831 cm^3
• 极化性: 44.628918 Å^3
• 极化表面积: 33.95 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: 4.38
• LOG S: -5.59
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6