1-{3-cyclopropyl-5-[2-(1,2-oxazolidin-2-yl)ethyl]-1H-1,2,4-triazol-1-yl}isoquinoline

• ChemBase编号: 728446
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n1(nc(nc1CCN1OCCC1)C1CC1)c1c2c(ccn1)cccc2
• Canonical SMILES: C1CON(C1)CCc1nc(nn1c1nccc2c1cccc2)C1CC1
• InChI: InChI=1S/C19H21N5O/c1-2-5-16-14(4-1)8-10-20-19(16)24-17(9-12-23-11-3-13-25-23)21-18(22-24)15-6-7-15/h1-2,4-5,8,10,15H,3,6-7,9,11-13H2
• InChIKey: CILHWLCXLZMRKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-cyclopropyl-5-[2-(1,2-oxazolidin-2-yl)ethyl]-1H-1,2,4-triazol-1-yl}isoquinoline
• IUPAC传统名: 1-{3-cyclopropyl-5-[2-(1,2-oxazolidin-2-yl)ethyl]-1,2,4-triazol-1-yl}isoquinoline
• 别名: 1-[3-cyclopropyl-5-(2-isoxazolidin-2-ylethyl)-1H-1,2,4-triazol-1-yl]isoquinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8594918
• LogD (pH = 7.4): 2.8597085
• Log P: 2.8597114
• 摩尔折射率: 96.6419 cm^3
• 极化性: 37.800037 Å^3
• 极化表面积: 56.07 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: 0
• Log P: 2.17
• LOG S: -3.5
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 5