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

• ChemBase编号: 330043
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: n1(nc(nc1C)C)CC(C(=O)NCc1c2c(cnc1C)CNCC2)C
• Canonical SMILES: O=C(C(Cn1nc(nc1C)C)C)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C18H26N6O/c1-11(10-24-14(4)22-13(3)23-24)18(25)21-9-17-12(2)20-8-15-7-19-6-5-16(15)17/h8,11,19H,5-7,9-10H2,1-4H3,(H,21,25)
• InChIKey: QFPLOGJNMBGBOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.153798
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7624493
• LogD (pH = 7.4): -1.161384
• Log P: 0.3371688
• 摩尔折射率: 108.8828 cm^3
• 极化性: 36.897873 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: -1.02
• LOG S: -0.84
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 5