2-[5-(1-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}piperidin-4-yl)-1H-pyrazol-3-yl]acetic acid

• ChemBase编号: 682634
• 分子式: C17H23N7O3
• 平均质量: 373.40962
• 单一同位素质量: 373.18623763
• SMILES: c12C(C(=O)N3CCC(c4[nH]nc(c4)CC(=O)O)CC3)CCCCn1nnn2
• Canonical SMILES: OC(=O)Cc1n[nH]c(c1)C1CCN(CC1)C(=O)C1CCCCn2c1nnn2
• InChI: InChI=1S/C17H23N7O3/c25-15(26)10-12-9-14(19-18-12)11-4-7-23(8-5-11)17(27)13-3-1-2-6-24-16(13)20-21-22-24/h9,11,13H,1-8,10H2,(H,18,19)(H,25,26)
• InChIKey: DSOXOLQAZICWLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(1-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}piperidin-4-yl)-1H-pyrazol-3-yl]acetic acid
• IUPAC传统名: [5-(1-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}piperidin-4-yl)-1H-pyrazol-3-yl]acetic acid
• 别名: {5-[1-(6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepin-9-ylcarbonyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 4.0596204
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.0481304
• LogD (pH = 7.4): -2.7181923
• Log P: 0.40802434
• 摩尔折射率: 109.343 cm^3
• 极化性: 36.063217 Å^3
• 极化表面积: 129.89 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: 7
• 质子供体: 2
• Log P: -0.85
• LOG S: -2.51
• 极化表面积: 129.89 Å^2
• 可自由旋转的化学键: 4