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

• ChemBase编号: 858936
• 分子式: C23H23ClN6
• 平均质量: 418.92192
• 单一同位素质量: 418.16727245
• SMILES: n12c(nnc1CCN(Cc1c(n[nH]c1)c1ccc(cc1)Cl)CC2)Cc1ccccc1
• Canonical SMILES: Clc1ccc(cc1)c1n[nH]cc1CN1CCn2c(CC1)nnc2Cc1ccccc1
• InChI: InChI=1S/C23H23ClN6/c24-20-8-6-18(7-9-20)23-19(15-25-28-23)16-29-11-10-21-26-27-22(30(21)13-12-29)14-17-4-2-1-3-5-17/h1-9,15H,10-14,16H2,(H,25,28)
• InChIKey: WYKVNGCUZSPEBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({3-benzyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}methyl)-3-(4-chlorophenyl)-1H-pyrazole
• IUPAC传统名: 4-({3-benzyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}methyl)-3-(4-chlorophenyl)-1H-pyrazole
• 别名: 3-benzyl-7-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-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: 14.473398
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5017653
• LogD (pH = 7.4): 3.2428846
• Log P: 3.8212333
• 摩尔折射率: 121.7574 cm^3
• 极化性: 46.681355 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.08
• LOG S: -4.52
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5