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

• ChemBase编号: 750282
• 分子式: C16H22N6O
• 平均质量: 314.38548
• 单一同位素质量: 314.18550935
• SMILES: n1c(n[nH]c1C)CCC(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: O=C(CCc1n[nH]c(n1)C)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C16H22N6O/c1-10-14(13-5-6-17-7-12(13)8-18-10)9-19-16(23)4-3-15-20-11(2)21-22-15/h8,17H,3-7,9H2,1-2H3,(H,19,23)(H,20,21,22)
• InChIKey: MTISVVWCACYZHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.328265
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.2524474
• LogD (pH = 7.4): -1.6574141
• Log P: -0.6319767
• 摩尔折射率: 89.2016 cm^3
• 极化性: 33.300014 Å^3
• 极化表面积: 95.59 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: 3
• Log P: -1.49
• LOG S: -0.23
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 5