5-chloro-2-(2-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}-1H-pyrrol-1-yl)pyridine

• ChemBase编号: 329160
• 分子式: C17H18ClN5
• 平均质量: 327.81132
• 单一同位素质量: 327.12507328
• SMILES: n1(c(CN2Cc3n(cnc3)CCC2)ccc1)c1ncc(cc1)Cl
• Canonical SMILES: Clc1ccc(nc1)n1cccc1CN1CCCn2c(C1)cnc2
• InChI: InChI=1S/C17H18ClN5/c18-14-4-5-17(20-9-14)23-8-1-3-15(23)11-21-6-2-7-22-13-19-10-16(22)12-21/h1,3-5,8-10,13H,2,6-7,11-12H2
• InChIKey: LLEIRYONPWXTMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-(2-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}-1H-pyrrol-1-yl)pyridine
• IUPAC传统名: 5-chloro-2-(2-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}pyrrol-1-yl)pyridine
• 别名: 8-{[1-(5-chloropyridin-2-yl)-1H-pyrrol-2-yl]methyl}-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.43338853
• LogD (pH = 7.4): 2.1874738
• Log P: 2.4151073
• 摩尔折射率: 102.43 cm^3
• 极化性: 34.935837 Å^3
• 极化表面积: 38.88 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: 3
• 质子供体: 0
• Log P: 1.38
• LOG S: -1.76
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 3