4-[(2-hydroxyethyl)(methyl)amino]-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]benzamide

• ChemBase编号: 579139
• 分子式: C14H19N5O3
• 平均质量: 305.33236
• 单一同位素质量: 305.14878949
• SMILES: [nH]1c(n[nH]c1=O)C(NC(=O)c1ccc(N(CCO)C)cc1)C
• Canonical SMILES: OCCN(c1ccc(cc1)C(=O)NC(c1n[nH]c(=O)[nH]1)C)C
• InChI: InChI=1S/C14H19N5O3/c1-9(12-16-14(22)18-17-12)15-13(21)10-3-5-11(6-4-10)19(2)7-8-20/h3-6,9,20H,7-8H2,1-2H3,(H,15,21)(H2,16,17,18,22)
• InChIKey: MBNIRLLTJFHWOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-hydroxyethyl)(methyl)amino]-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]benzamide
• IUPAC传统名: 4-[(2-hydroxyethyl)(methyl)amino]-N-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]benzamide
• 别名: 4-[(2-hydroxyethyl)(methyl)amino]-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 8.382451
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.17511605
• LogD (pH = 7.4): 0.13610654
• Log P: 0.17573887
• 摩尔折射率: 81.8544 cm^3
• 极化性: 30.232813 Å^3
• 极化表面积: 106.06 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: 4
• 质子供体: 4
• Log P: -0.75
• LOG S: -2.1
• 极化表面积: 114.11 Å^2
• 可自由旋转的化学键: 6