N-(1-hydroxybutan-2-yl)-N-(pyridin-2-ylmethyl)-3-(1H-1,2,4-triazol-1-yl)propanamide

• ChemBase编号: 566058
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: n1cnn(c1)CCC(=O)N(Cc1ncccc1)C(CO)CC
• Canonical SMILES: CCC(N(C(=O)CCn1cncn1)Cc1ccccn1)CO
• InChI: InChI=1S/C15H21N5O2/c1-2-14(10-21)20(9-13-5-3-4-7-17-13)15(22)6-8-19-12-16-11-18-19/h3-5,7,11-12,14,21H,2,6,8-10H2,1H3
• InChIKey: GCIUSEPENTWUIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxybutan-2-yl)-N-(pyridin-2-ylmethyl)-3-(1H-1,2,4-triazol-1-yl)propanamide
• IUPAC传统名: N-(1-hydroxybutan-2-yl)-N-(pyridin-2-ylmethyl)-3-(1,2,4-triazol-1-yl)propanamide
• 别名: N-[1-(hydroxymethyl)propyl]-N-(pyridin-2-ylmethyl)-3-(1H-1,2,4-triazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.094272
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.11065527
• LogD (pH = 7.4): -0.09297063
• Log P: -0.092740215
• 摩尔折射率: 93.7037 cm^3
• 极化性: 31.534811 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.18
• LOG S: -1.57
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 8