N-[3-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-3-(morpholin-4-yl)azetidine-1-carboxamide

• ChemBase编号: 417536
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: N1(C(=O)Nc2cc(c3nnc([nH]3)C)ccc2)CC(N2CCOCC2)C1
• Canonical SMILES: O=C(N1CC(C1)N1CCOCC1)Nc1cccc(c1)c1nnc([nH]1)C
• InChI: InChI=1S/C17H22N6O2/c1-12-18-16(21-20-12)13-3-2-4-14(9-13)19-17(24)23-10-15(11-23)22-5-7-25-8-6-22/h2-4,9,15H,5-8,10-11H2,1H3,(H,19,24)(H,18,20,21)
• InChIKey: JIRZTYZMCJOIIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-3-(morpholin-4-yl)azetidine-1-carboxamide
• IUPAC传统名: N-[3-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-3-(morpholin-4-yl)azetidine-1-carboxamide
• 别名: N-[3-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-3-morpholin-4-ylazetidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.522141
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.23377348
• LogD (pH = 7.4): 0.07555995
• Log P: 0.082062274
• 摩尔折射率: 106.8992 cm^3
• 极化性: 36.13286 Å^3
• 极化表面积: 86.38 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: 5
• 质子供体: 2
• Log P: -1.18
• LOG S: -2.0
• 极化表面积: 86.38 Å^2
• 可自由旋转的化学键: 3