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

• ChemBase编号: 693276
• 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(Cn1nccc1)c1ccccc1
• Canonical SMILES: O=C(NC(c1ccccc1)Cn1cccn1)Cn1nnnc1CN1CCCC1
• InChI: InChI=1S/C19H24N8O/c28-19(15-27-18(22-23-24-27)14-25-10-4-5-11-25)21-17(13-26-12-6-9-20-26)16-7-2-1-3-8-16/h1-3,6-9,12,17H,4-5,10-11,13-15H2,(H,21,28)
• InChIKey: VLEYWXOBOCBHTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.827551
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.2146012
• LogD (pH = 7.4): 0.64549834
• Log P: 0.6816103
• 摩尔折射率: 129.024 cm^3
• 极化性: 39.982483 Å^3
• 极化表面积: 93.76 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: 8
• 质子供体: 1
• Log P: 1.12
• LOG S: -1.81
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 8