N-(3-hydroxypropyl)-N-(pyridin-3-ylmethyl)-1H-1,2,3-triazole-5-carboxamide

• ChemBase编号: 440794
• 分子式: C12H15N5O2
• 平均质量: 261.2798
• 单一同位素质量: 261.12257475
• SMILES: c1(C(=O)N(Cc2cnccc2)CCCO)[nH]nnc1
• Canonical SMILES: OCCCN(C(=O)c1cnn[nH]1)Cc1cccnc1
• InChI: InChI=1S/C12H15N5O2/c18-6-2-5-17(9-10-3-1-4-13-7-10)12(19)11-8-14-16-15-11/h1,3-4,7-8,18H,2,5-6,9H2,(H,14,15,16)
• InChIKey: HERMVBUBGVFZDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxypropyl)-N-(pyridin-3-ylmethyl)-1H-1,2,3-triazole-5-carboxamide
• IUPAC传统名: N-(3-hydroxypropyl)-N-(pyridin-3-ylmethyl)-3H-1,2,3-triazole-4-carboxamide
• 别名: N-(3-hydroxypropyl)-N-(3-pyridinylmethyl)-1H-1,2,3-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 6.1478586
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1705519
• LogD (pH = 7.4): -2.1413457
• Log P: -1.2289535
• 摩尔折射率: 70.4651 cm^3
• 极化性: 25.843143 Å^3
• 极化表面积: 95.0 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: 2
• Log P: -1.68
• LOG S: 0.32
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 6