6-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 831251
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: n12c(nnc1CCc1ccccc1)CCN(C(=O)c1n[nH]c(=O)cc1)CC2
• Canonical SMILES: O=C(c1ccc(=O)[nH]n1)N1CCc2n(CC1)c(nn2)CCc1ccccc1
• InChI: InChI=1S/C19H20N6O2/c26-18-9-7-15(20-23-18)19(27)24-11-10-17-22-21-16(25(17)13-12-24)8-6-14-4-2-1-3-5-14/h1-5,7,9H,6,8,10-13H2,(H,23,26)
• InChIKey: NHPOQQSSYXQCRQ-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]diazepine-7-carbonyl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-[3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]-2H-pyridazin-3-one
• 别名: 6-{[3-(2-phenylethyl)-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]carbonyl}pyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 9.696421
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.71240515
• LogD (pH = 7.4): 0.7110154
• Log P: 0.712961
• 摩尔折射率: 102.3492 cm^3
• 极化性: 37.43548 Å^3
• 极化表面积: 92.48 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: 5
• 质子供体: 1
• Log P: -0.2
• LOG S: -3.0
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 4