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

• ChemBase编号: 699907
• 分子式: C17H18ClN7O
• 平均质量: 371.82412
• 单一同位素质量: 371.12613591
• SMILES: c1(c(cn(n1)C)Cl)C(=O)N1CCc2n(c(nn2)Cc2cnccc2)CC1
• Canonical SMILES: Cn1cc(c(n1)C(=O)N1CCc2n(CC1)c(nn2)Cc1cccnc1)Cl
• InChI: InChI=1S/C17H18ClN7O/c1-23-11-13(18)16(22-23)17(26)24-6-4-14-20-21-15(25(14)8-7-24)9-12-3-2-5-19-10-12/h2-3,5,10-11H,4,6-9H2,1H3
• InChIKey: MCGPCJQWRGJKMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[7-(4-chloro-1-methyl-1H-pyrazole-3-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-(4-chloro-1-methylpyrazole-3-carbonyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}pyridine
• 别名: 7-[(4-chloro-1-methyl-1H-pyrazol-3-yl)carbonyl]-3-(pyridin-3-ylmethyl)-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): 0.27945477
• LogD (pH = 7.4): 0.43410778
• Log P: 0.43660718
• 摩尔折射率: 110.0094 cm^3
• 极化性: 36.35995 Å^3
• 极化表面积: 81.73 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: 5
• 质子供体: 0
• Log P: -0.86
• LOG S: -1.19
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 3