5-{3-benzyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-4-chloro-1-methyl-1H-pyrazole

• ChemBase编号: 521190
• 分子式: C18H19ClN6O
• 平均质量: 370.83606
• 单一同位素质量: 370.13088694
• SMILES: c1(C(=O)N2CCc3n(c(nn3)Cc3ccccc3)CC2)n(ncc1Cl)C
• Canonical SMILES: Clc1cnn(c1C(=O)N1CCc2n(CC1)c(nn2)Cc1ccccc1)C
• InChI: InChI=1S/C18H19ClN6O/c1-23-17(14(19)12-20-23)18(26)24-8-7-15-21-22-16(25(15)10-9-24)11-13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3
• InChIKey: NAOIPAYTKVMYAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-benzyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-4-chloro-1-methyl-1H-pyrazole
• IUPAC传统名: 5-{3-benzyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-4-chloro-1-methylpyrazole
• 别名: 3-benzyl-7-[(4-chloro-1-methyl-1H-pyrazol-5-yl)carbonyl]-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1881125
• LogD (pH = 7.4): 1.1884264
• Log P: 1.1884304
• 摩尔折射率: 112.4158 cm^3
• 极化性: 37.22071 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.63
• LOG S: -2.44
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 3