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

• ChemBase编号: 677120
• 分子式: C19H19N7O
• 平均质量: 361.40046
• 单一同位素质量: 361.16510826
• SMILES: c1(nnn(c1)Cc1c2c(ccc1)cccc2)C(=O)NC(Cn1ncnc1)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)Cc1cccc2c1cccc2)Cn1cncn1
• InChI: InChI=1S/C19H19N7O/c1-14(9-26-13-20-12-21-26)22-19(27)18-11-25(24-23-18)10-16-7-4-6-15-5-2-3-8-17(15)16/h2-8,11-14H,9-10H2,1H3,(H,22,27)
• InChIKey: CXCXGRQFMROVDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.816414
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1537445
• LogD (pH = 7.4): 2.1539652
• Log P: 2.1539829
• 摩尔折射率: 124.5696 cm^3
• 极化性: 38.999348 Å^3
• 极化表面积: 90.52 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: 7
• 质子供体: 1
• Log P: 1.82
• LOG S: -4.21
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 6