2-(cyclopropylmethyl)-5-{5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl}-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase编号: 764697
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(nc(Cn2nc(cc2C)C)on1)c1c2c(CN(CC3CC3)CC2)cnc1C
• Canonical SMILES: Cc1nn(c(c1)C)Cc1onc(n1)c1c(C)ncc2c1CCN(C2)CC1CC1
• InChI: InChI=1S/C21H26N6O/c1-13-8-14(2)27(24-13)12-19-23-21(25-28-19)20-15(3)22-9-17-11-26(7-6-18(17)20)10-16-4-5-16/h8-9,16H,4-7,10-12H2,1-3H3
• InChIKey: XBOLLRQXCUJWOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-5-{5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl}-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 2-(cyclopropylmethyl)-5-{5-[(3,5-dimethylpyrazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl}-6-methyl-3,4-dihydro-1H-2,7-naphthyridine
• 别名: 2-(cyclopropylmethyl)-5-{5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl}-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine

理论计算性质

JChem

• LogD (pH = 5.5): -0.4967576
• LogD (pH = 7.4): 1.2951623
• Log P: 2.4254708
• 摩尔折射率: 130.8983 cm^3
• 极化性: 41.150204 Å^3
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0

Provided by Chembridge

• Log P: 1.9
• LOG S: -2.58
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0