N-[1-(3-methylpyridin-2-yl)propan-2-yl]-1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 493004
• 分子式: C23H23N5O
• 平均质量: 385.46162
• 单一同位素质量: 385.19026038
• SMILES: c1(nnn(c1)Cc1c2c(ccc1)cccc2)C(=O)NC(Cc1ncccc1C)C
• Canonical SMILES: CC(Cc1ncccc1C)NC(=O)c1nnn(c1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C23H23N5O/c1-16-7-6-12-24-21(16)13-17(2)25-23(29)22-15-28(27-26-22)14-19-10-5-9-18-8-3-4-11-20(18)19/h3-12,15,17H,13-14H2,1-2H3,(H,25,29)
• InChIKey: FKOODAPJIBHYKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-methylpyridin-2-yl)propan-2-yl]-1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[1-(3-methylpyridin-2-yl)propan-2-yl]-1-(naphthalen-1-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-[1-methyl-2-(3-methyl-2-pyridinyl)ethyl]-1-(1-naphthylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.832378
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8203456
• LogD (pH = 7.4): 3.9476984
• Log P: 3.9496284
• 摩尔折射率: 124.0772 cm^3
• 极化性: 43.95717 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.02
• LOG S: -5.64
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6