6-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]pyridine-3-carboxamide

• ChemBase编号: 779101
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: n12c(nnc1CCc1ccccc1)CCN(c1ncc(C(=O)N)cc1)CC2
• Canonical SMILES: NC(=O)c1ccc(nc1)N1CCc2n(CC1)c(nn2)CCc1ccccc1
• InChI: InChI=1S/C20H22N6O/c21-20(27)16-7-9-17(22-14-16)25-11-10-19-24-23-18(26(19)13-12-25)8-6-15-4-2-1-3-5-15/h1-5,7,9,14H,6,8,10-13H2,(H2,21,27)
• InChIKey: ZOVCGNPTDIBAHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]pyridine-3-carboxamide
• IUPAC传统名: 6-[3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]pyridine-3-carboxamide
• 别名: 6-[3-(2-phenylethyl)-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.15306
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6282059
• LogD (pH = 7.4): 1.7173041
• Log P: 1.71857
• 摩尔折射率: 106.2229 cm^3
• 极化性: 38.53928 Å^3
• 极化表面积: 89.93 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: 4
• 质子供体: 1
• Log P: 1.57
• LOG S: -3.18
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 5