5-[5-(2H-indazol-2-ylmethyl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase编号: 828107
• 分子式: C19H18N6O
• 平均质量: 346.38582
• 单一同位素质量: 346.15420923
• SMILES: c1(nc(Cn2nc3c(c2)cccc3)on1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)Cn1cc3c(n1)cccc3)CCNC2
• InChI: InChI=1S/C19H18N6O/c1-12-18(15-6-7-20-8-14(15)9-21-12)19-22-17(26-24-19)11-25-10-13-4-2-3-5-16(13)23-25/h2-5,9-10,20H,6-8,11H2,1H3
• InChIKey: YTZGGSUVRLCQPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[5-(2H-indazol-2-ylmethyl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 4-[5-(indazol-2-ylmethyl)-1,2,4-oxadiazol-3-yl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine
• 别名: 5-[5-(2H-indazol-2-ylmethyl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8117154
• LogD (pH = 7.4): 0.74845505
• Log P: 2.2947857
• 摩尔折射率: 119.9986 cm^3
• 极化性: 38.500385 Å^3
• 极化表面积: 81.66 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: 6
• 质子供体: 1
• Log P: 1.11
• LOG S: -1.66
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 3