N-{1-[7-(2-chloropyridine-4-carbonyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl}furan-3-carboxamide

• ChemBase编号: 352786
• 分子式: C21H23ClN6O3
• 平均质量: 442.89872
• 单一同位素质量: 442.15201631
• SMILES: c1(n2c(nn1)CCN(C(=O)c1cc(ncc1)Cl)CC2)C(NC(=O)c1cocc1)C(C)C
• Canonical SMILES: CC(C(c1nnc2n1CCN(CC2)C(=O)c1ccnc(c1)Cl)NC(=O)c1cocc1)C
• InChI: InChI=1S/C21H23ClN6O3/c1-13(2)18(24-20(29)15-5-10-31-12-15)19-26-25-17-4-7-27(8-9-28(17)19)21(30)14-3-6-23-16(22)11-14/h3,5-6,10-13,18H,4,7-9H2,1-2H3,(H,24,29)
• InChIKey: KOTMNNFDENBXOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[7-(2-chloropyridine-4-carbonyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl}furan-3-carboxamide
• IUPAC传统名: N-{1-[7-(2-chloropyridine-4-carbonyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl}furan-3-carboxamide
• 别名: N-{1-[7-(2-chloroisonicotinoyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl}-3-furamide

理论计算性质

JChem

• Acid pKa: 13.965189
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3540787
• LogD (pH = 7.4): 1.3541296
• Log P: 1.3541303
• 摩尔折射率: 117.2943 cm^3
• 极化性: 43.142395 Å^3
• 极化表面积: 106.15 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: 7
• 质子供体: 1
• Log P: 0.1
• LOG S: -4.87
• 极化表面积: 106.15 Å^2
• 可自由旋转的化学键: 4