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

• ChemBase编号: 380401
• 分子式: C17H18N6O
• 平均质量: 322.36442
• 单一同位素质量: 322.15420923
• SMILES: n1nc2c([nH]1)ccc(C(=O)NCc1c3c(cnc1C)CNCC3)c2
• Canonical SMILES: O=C(c1ccc2c(c1)nn[nH]2)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C17H18N6O/c1-10-14(13-4-5-18-7-12(13)8-19-10)9-20-17(24)11-2-3-15-16(6-11)22-23-21-15/h2-3,6,8,18H,4-5,7,9H2,1H3,(H,20,24)(H,21,22,23)
• InChIKey: SKQDIWFJTMIMPH-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]-1H-1,2,3-benzotriazole-5-carboxamide
• IUPAC传统名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1H-1,2,3-benzotriazole-5-carboxamide
• 别名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1H-1,2,3-benzotriazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.131866
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.4029038
• LogD (pH = 7.4): -0.9107672
• Log P: -0.39756685
• 摩尔折射率: 91.638 cm^3
• 极化性: 35.14013 Å^3
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.66
• LOG S: -0.81
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 3