3-{[7-(3-cyclopropyl-1,2-oxazole-5-carbonyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}pyridine

• ChemBase编号: 770289
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: c1(cc(no1)C1CC1)C(=O)N1CCc2n(c(nn2)Cc2cnccc2)CC1
• Canonical SMILES: O=C(c1onc(c1)C1CC1)N1CCc2n(CC1)c(nn2)Cc1cccnc1
• InChI: InChI=1S/C19H20N6O2/c26-19(16-11-15(23-27-16)14-3-4-14)24-7-5-17-21-22-18(25(17)9-8-24)10-13-2-1-6-20-12-13/h1-2,6,11-12,14H,3-5,7-10H2
• InChIKey: PMENMXHPWGPWPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[7-(3-cyclopropyl-1,2-oxazole-5-carbonyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}pyridine
• IUPAC传统名: 3-{[7-(3-cyclopropyl-1,2-oxazole-5-carbonyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}pyridine
• 别名: 7-[(3-cyclopropyl-5-isoxazolyl)carbonyl]-3-(3-pyridinylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.057412304
• LogD (pH = 7.4): 0.21206562
• Log P: 0.21456502
• 摩尔折射率: 99.9834 cm^3
• 极化性: 36.552612 Å^3
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.35
• LOG S: -0.71
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 4