1-(8-chloroquinolin-5-yl)-3-[cyclopropyl(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]urea

• ChemBase编号: 442975
• 分子式: C18H19ClN6O
• 平均质量: 370.83606
• 单一同位素质量: 370.13088694
• SMILES: c1(ncnn1CC)C(C1CC1)NC(=O)Nc1c2c(nccc2)c(cc1)Cl
• Canonical SMILES: CCn1ncnc1C(C1CC1)NC(=O)Nc1ccc(c2c1cccn2)Cl
• InChI: InChI=1S/C18H19ClN6O/c1-2-25-17(21-10-22-25)15(11-5-6-11)24-18(26)23-14-8-7-13(19)16-12(14)4-3-9-20-16/h3-4,7-11,15H,2,5-6H2,1H3,(H2,23,24,26)
• InChIKey: QJUJPQHYLWVFBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(8-chloroquinolin-5-yl)-3-[cyclopropyl(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]urea
• IUPAC传统名: 1-(8-chloroquinolin-5-yl)-3-[cyclopropyl(2-ethyl-1,2,4-triazol-3-yl)methyl]urea
• 别名: N-(8-chloroquinolin-5-yl)-N'-[cyclopropyl(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 12.739352
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.750516
• LogD (pH = 7.4): 2.7510982
• Log P: 2.7511075
• 摩尔折射率: 111.6735 cm^3
• 极化性: 38.770786 Å^3
• 极化表面积: 84.73 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: 4
• 质子供体: 2
• Log P: 1.9
• LOG S: -3.53
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 5