N-[1-(1-phenyl-1H-pyrazol-4-yl)ethyl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide

• ChemBase编号: 630733
• 分子式: C19H24N8O
• 平均质量: 380.44686
• 单一同位素质量: 380.20730743
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)NC(c1cn(nc1)c1ccccc1)C
• Canonical SMILES: O=C(Cn1nnnc1CN1CCCC1)NC(c1cnn(c1)c1ccccc1)C
• InChI: InChI=1S/C19H24N8O/c1-15(16-11-20-26(12-16)17-7-3-2-4-8-17)21-19(28)14-27-18(22-23-24-27)13-25-9-5-6-10-25/h2-4,7-8,11-12,15H,5-6,9-10,13-14H2,1H3,(H,21,28)
• InChIKey: PRWNTALNXOGMHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-phenyl-1H-pyrazol-4-yl)ethyl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC传统名: N-[1-(1-phenylpyrazol-4-yl)ethyl]-2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetamide
• 别名: N-[1-(1-phenyl-1H-pyrazol-4-yl)ethyl]-2-[5-(1-pyrrolidinylmethyl)-1H-tetrazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.60318
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.0014546667
• LogD (pH = 7.4): 0.8585464
• Log P: 0.8946558
• 摩尔折射率: 119.1419 cm^3
• 极化性: 40.644245 Å^3
• 极化表面积: 93.76 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: 8
• 质子供体: 1
• Log P: 1.23
• LOG S: -3.51
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 7