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

• ChemBase编号: 707083
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(C(=O)N2CCc3n(c(nn3)CCc3ccccc3)CC2)[nH]nc(c1)C
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)N1CCc2n(CC1)c(nn2)CCc1ccccc1
• InChI: InChI=1S/C19H22N6O/c1-14-13-16(21-20-14)19(26)24-10-9-18-23-22-17(25(18)12-11-24)8-7-15-5-3-2-4-6-15/h2-6,13H,7-12H2,1H3,(H,20,21)
• InChIKey: YZMXANLWJYQEQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]-1H-pyrazole
• IUPAC传统名: 3-methyl-5-[3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]-1H-pyrazole
• 别名: 7-[(3-methyl-1H-pyrazol-5-yl)carbonyl]-3-(2-phenylethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

理论计算性质

JChem

• Acid pKa: 9.845935
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0359339
• LogD (pH = 7.4): 1.0351251
• Log P: 1.0366485
• 摩尔折射率: 101.5875 cm^3
• 极化性: 37.037533 Å^3
• 极化表面积: 79.7 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: 4
• 质子供体: 1
• Log P: 0.2
• LOG S: -3.24
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4