N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3-(1H-1,2,4-triazol-1-yl)propanamide

• ChemBase编号: 839781
• 分子式: C15H20N6O
• 平均质量: 300.3589
• 单一同位素质量: 300.16985929
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)CCn1ncnc1
• Canonical SMILES: O=C(CCn1cncn1)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C15H20N6O/c1-11-14(13-2-4-16-6-12(13)7-18-11)8-19-15(22)3-5-21-10-17-9-20-21/h7,9-10,16H,2-6,8H2,1H3,(H,19,22)
• InChIKey: YBFVPLBTMOIDLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3-(1H-1,2,4-triazol-1-yl)propanamide
• IUPAC传统名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3-(1,2,4-triazol-1-yl)propanamide
• 别名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3-(1H-1,2,4-triazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.002754
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.9463696
• LogD (pH = 7.4): -2.4138923
• Log P: -0.9172761
• 摩尔折射率: 95.2432 cm^3
• 极化性: 31.541283 Å^3
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.87
• LOG S: 0.2
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 5