N-[4-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-2-[4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]acetamide

• ChemBase编号: 758642
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: c1(n(ncc1C)C(CC)CC)NC(=O)Cc1ccc(n2nnnc2C)cc1
• Canonical SMILES: CCC(n1ncc(c1NC(=O)Cc1ccc(cc1)n1nnnc1C)C)CC
• InChI: InChI=1S/C19H25N7O/c1-5-16(6-2)26-19(13(3)12-20-26)21-18(27)11-15-7-9-17(10-8-15)25-14(4)22-23-24-25/h7-10,12,16H,5-6,11H2,1-4H3,(H,21,27)
• InChIKey: VPGOXJGFEMJSSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-2-[4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]acetamide
• IUPAC传统名: 2-[4-(5-methyl-1,2,3,4-tetrazol-1-yl)phenyl]-N-[4-methyl-2-(pentan-3-yl)pyrazol-3-yl]acetamide
• 别名: N-[1-(1-ethylpropyl)-4-methyl-1H-pyrazol-5-yl]-2-[4-(5-methyl-1H-tetrazol-1-yl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.9948015
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.054723
• LogD (pH = 7.4): 3.0547843
• Log P: 3.0547853
• 摩尔折射率: 118.4318 cm^3
• 极化性: 39.596527 Å^3
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.28
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 7