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

• ChemBase编号: 409925
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: c1(nnn(c1)Cc1c2c(ccc1)cccc2)C(=O)NC(c1ccncc1)CC
• Canonical SMILES: CCC(c1ccncc1)NC(=O)c1nnn(c1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C22H21N5O/c1-2-20(17-10-12-23-13-11-17)24-22(28)21-15-27(26-25-21)14-18-8-5-7-16-6-3-4-9-19(16)18/h3-13,15,20H,2,14H2,1H3,(H,24,28)
• InChIKey: QHMKSVINDGJLMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.773526
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5320435
• LogD (pH = 7.4): 3.638633
• Log P: 3.6402447
• 摩尔折射率: 119.3828 cm^3
• 极化性: 42.187363 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: 2.97
• LOG S: -4.99
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5