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

• ChemBase编号: 686504
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: n12c(nnc1CCN(c1cc(C(=O)NCc3occc3)ncc1)CC2)C(C)C
• Canonical SMILES: O=C(c1nccc(c1)N1CCn2c(CC1)nnc2C(C)C)NCc1ccco1
• InChI: InChI=1S/C20H24N6O2/c1-14(2)19-24-23-18-6-8-25(9-10-26(18)19)15-5-7-21-17(12-15)20(27)22-13-16-4-3-11-28-16/h3-5,7,11-12,14H,6,8-10,13H2,1-2H3,(H,22,27)
• InChIKey: KIGOVHBSWNYITM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-4-[3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]pyridine-2-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-4-{3-isopropyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}pyridine-2-carboxamide
• 别名: N-(2-furylmethyl)-4-(3-isopropyl-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.343514
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4198965
• LogD (pH = 7.4): 1.4821153
• Log P: 1.4829723
• 摩尔折射率: 107.3161 cm^3
• 极化性: 39.193348 Å^3
• 极化表面积: 89.08 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: -0.78
• LOG S: -2.62
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 5