N-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}-3-(1H-1,2,3,4-tetrazol-1-yl)propanamide

• ChemBase编号: 424722
• 分子式: C15H22N8O3
• 平均质量: 362.38698
• 单一同位素质量: 362.1814866
• SMILES: c1c(N2CC(OCC2)CCNC(=O)CCn2nnnc2)cnn(c1=O)C
• Canonical SMILES: O=C(CCn1cnnn1)NCCC1OCCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C15H22N8O3/c1-21-15(25)8-12(9-18-21)22-6-7-26-13(10-22)2-4-16-14(24)3-5-23-11-17-19-20-23/h8-9,11,13H,2-7,10H2,1H3,(H,16,24)
• InChIKey: AAHOKLSOOZLUQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}-3-(1H-1,2,3,4-tetrazol-1-yl)propanamide
• IUPAC传统名: N-{2-[4-(1-methyl-6-oxopyridazin-4-yl)morpholin-2-yl]ethyl}-3-(1,2,3,4-tetrazol-1-yl)propanamide
• 别名: N-{2-[4-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-2-morpholinyl]ethyl}-3-(1H-tetrazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.145241
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -2.183532
• LogD (pH = 7.4): -2.183531
• Log P: -2.183531
• 摩尔折射率: 107.2304 cm^3
• 极化性: 34.619568 Å^3
• 极化表面积: 117.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -1.56
• LOG S: -1.82
• 极化表面积: 120.06 Å^2
• 可自由旋转的化学键: 7