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

• ChemBase编号: 858142
• 分子式: C25H31N5
• 平均质量: 401.54714
• 单一同位素质量: 401.25794602
• SMILES: n12c(nnc1CCc1ccccc1)CCN(CC2)Cc1ccc(N2CCCC2)cc1
• Canonical SMILES: c1ccc(cc1)CCc1nnc2n1CCN(CC2)Cc1ccc(cc1)N1CCCC1
• InChI: InChI=1S/C25H31N5/c1-2-6-21(7-3-1)10-13-24-26-27-25-14-17-28(18-19-30(24)25)20-22-8-11-23(12-9-22)29-15-4-5-16-29/h1-3,6-9,11-12H,4-5,10,13-20H2
• InChIKey: PNCLCUPDKJZTSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl}phenyl)pyrrolidine
• IUPAC传统名: 1-(4-{[3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl}phenyl)pyrrolidine
• 别名: 3-(2-phenylethyl)-7-[4-(1-pyrrolidinyl)benzyl]-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): 1.2052871
• LogD (pH = 7.4): 3.0707047
• Log P: 3.8383389
• 摩尔折射率: 125.0716 cm^3
• 极化性: 46.62085 Å^3
• 极化表面积: 37.19 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: 3.61
• LOG S: -5.62
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6