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

• ChemBase编号: 670929
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: n1nc2c(n1CCC(=O)NCc1c3c(cnc1C)CNCC3)cccc2
• Canonical SMILES: O=C(CCn1nnc2c1cccc2)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C19H22N6O/c1-13-16(15-6-8-20-10-14(15)11-21-13)12-22-19(26)7-9-25-18-5-3-2-4-17(18)23-24-25/h2-5,11,20H,6-10,12H2,1H3,(H,22,26)
• InChIKey: ARTWFICRPCUYCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.310602
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2357588
• LogD (pH = 7.4): -0.7035173
• Log P: 0.79309595
• 摩尔折射率: 110.3818 cm^3
• 极化性: 39.04057 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: 0.24
• LOG S: -1.97
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 5