1-[3-(oxolan-3-yl)-1-(quinolin-8-yl)-1H-1,2,4-triazol-5-yl]cyclopropane-1-carboxamide

• ChemBase编号: 721489
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: c1(n(nc(n1)C1COCC1)c1c2ncccc2ccc1)C1(CC1)C(=O)N
• Canonical SMILES: NC(=O)C1(CC1)c1nc(nn1c1cccc2c1nccc2)C1COCC1
• InChI: InChI=1S/C19H19N5O2/c20-17(25)19(7-8-19)18-22-16(13-6-10-26-11-13)23-24(18)14-5-1-3-12-4-2-9-21-15(12)14/h1-5,9,13H,6-8,10-11H2,(H2,20,25)
• InChIKey: ZCAPXGMGXAFZAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(oxolan-3-yl)-1-(quinolin-8-yl)-1H-1,2,4-triazol-5-yl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-[5-(oxolan-3-yl)-2-(quinolin-8-yl)-1,2,4-triazol-3-yl]cyclopropane-1-carboxamide
• 别名: 1-[1-quinolin-8-yl-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-5-yl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.7361555
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.923319
• LogD (pH = 7.4): 1.925562
• Log P: 1.9255908
• 摩尔折射率: 96.0155 cm^3
• 极化性: 38.2315 Å^3
• 极化表面积: 95.92 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: 5
• 质子供体: 1
• Log P: 0.0
• LOG S: -3.06
• 极化表面积: 95.92 Å^2
• 可自由旋转的化学键: 4