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

• ChemBase编号: 571148
• 分子式: C22H21ClN6
• 平均质量: 404.89534
• 单一同位素质量: 404.15162238
• SMILES: n12c(nnc1CCN(Cc1n(c3ncc(cc3)Cl)ccc1)CC2)c1ccccc1
• Canonical SMILES: Clc1ccc(nc1)n1cccc1CN1CCn2c(CC1)nnc2c1ccccc1
• InChI: InChI=1S/C22H21ClN6/c23-18-8-9-20(24-15-18)28-11-4-7-19(28)16-27-12-10-21-25-26-22(29(21)14-13-27)17-5-2-1-3-6-17/h1-9,11,15H,10,12-14,16H2
• InChIKey: YGQPYJXENQNZDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-[2-({3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}methyl)-1H-pyrrol-1-yl]pyridine
• IUPAC传统名: 5-chloro-2-[2-({3-phenyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}methyl)pyrrol-1-yl]pyridine
• 别名: 7-{[1-(5-chloro-2-pyridinyl)-1H-pyrrol-2-yl]methyl}-3-phenyl-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): 1.7539356
• LogD (pH = 7.4): 3.4172428
• Log P: 3.8096442
• 摩尔折射率: 137.0313 cm^3
• 极化性: 44.247402 Å^3
• 极化表面积: 51.77 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: 6
• 质子供体: 0
• Log P: 3.17
• LOG S: -4.89
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 4