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

• ChemBase编号: 639833
• 分子式: C21H23ClN4O
• 平均质量: 382.88652
• 单一同位素质量: 382.15603906
• SMILES: n12c(nnc1CCc1ccccc1)CCN(Cc1c(ccc(c1)Cl)O)CC2
• Canonical SMILES: Clc1ccc(c(c1)CN1CCc2n(CC1)c(nn2)CCc1ccccc1)O
• InChI: InChI=1S/C21H23ClN4O/c22-18-7-8-19(27)17(14-18)15-25-11-10-21-24-23-20(26(21)13-12-25)9-6-16-4-2-1-3-5-16/h1-5,7-8,14,27H,6,9-13,15H2
• InChIKey: NKUMCSPTKWGCEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.571106
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1850473
• LogD (pH = 7.4): 2.816604
• Log P: 3.0124843
• 摩尔折射率: 109.8877 cm^3
• 极化性: 41.283436 Å^3
• 极化表面积: 54.18 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: 5
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.77
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 5