1-(pyrrolidin-1-yl)-2-{4-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 682410
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: c1(nnn[nH]1)c1c(C(=O)N2CCN(CC(=O)N3CCCC3)CC2)cccc1
• Canonical SMILES: O=C(N1CCCC1)CN1CCN(CC1)C(=O)c1ccccc1c1nnn[nH]1
• InChI: InChI=1S/C18H23N7O2/c26-16(24-7-3-4-8-24)13-23-9-11-25(12-10-23)18(27)15-6-2-1-5-14(15)17-19-21-22-20-17/h1-2,5-6H,3-4,7-13H2,(H,19,20,21,22)
• InChIKey: UMNGAWHSLVIAHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyrrolidin-1-yl)-2-{4-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 1-(pyrrolidin-1-yl)-2-{4-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperazin-1-yl}ethanone
• 别名: 1-(2-oxo-2-pyrrolidin-1-ylethyl)-4-[2-(1H-tetrazol-5-yl)benzoyl]piperazine

理论计算性质

JChem

• Acid pKa: 4.109857
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6385723
• LogD (pH = 7.4): -1.686125
• Log P: -1.6564546
• 摩尔折射率: 113.5833 cm^3
• 极化性: 38.22663 Å^3
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.35
• LOG S: -2.9
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 4