4-{[3-(pyridin-3-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl}benzoic acid

• ChemBase编号: 690253
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(C(=O)O)cc1)Cc1cnccc1
• Canonical SMILES: OC(=O)c1ccc(cc1)CN1CCc2n(CC1)c(nn2)Cc1cccnc1
• InChI: InChI=1S/C20H21N5O2/c26-20(27)17-5-3-15(4-6-17)14-24-9-7-18-22-23-19(25(18)11-10-24)12-16-2-1-8-21-13-16/h1-6,8,13H,7,9-12,14H2,(H,26,27)
• InChIKey: GWQWUSRLSWOUTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.009539
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5402354
• LogD (pH = 7.4): -1.4436132
• Log P: -1.4070562
• 摩尔折射率: 103.6003 cm^3
• 极化性: 38.487556 Å^3
• 极化表面积: 84.14 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: 1
• Log P: 1.03
• LOG S: -1.43
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5