4-(4-methyl-1H-pyrazol-1-yl)-1-[3-(1H-1,2,3,4-tetrazol-1-yl)propanoyl]piperidine-4-carboxylic acid

• ChemBase编号: 444706
• 分子式: C14H19N7O3
• 平均质量: 333.34576
• 单一同位素质量: 333.1549375
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(C(=O)CCn2nnnc2)CC1
• Canonical SMILES: Cc1cnn(c1)C1(CCN(CC1)C(=O)CCn1cnnn1)C(=O)O
• InChI: InChI=1S/C14H19N7O3/c1-11-8-16-21(9-11)14(13(23)24)3-6-19(7-4-14)12(22)2-5-20-10-15-17-18-20/h8-10H,2-7H2,1H3,(H,23,24)
• InChIKey: ROZNPXIBOHGUFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methyl-1H-pyrazol-1-yl)-1-[3-(1H-1,2,3,4-tetrazol-1-yl)propanoyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-(4-methylpyrazol-1-yl)-1-[3-(1,2,3,4-tetrazol-1-yl)propanoyl]piperidine-4-carboxylic acid
• 别名: 4-(4-methyl-1H-pyrazol-1-yl)-1-[3-(1H-tetrazol-1-yl)propanoyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5410647
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.8015432
• LogD (pH = 7.4): -4.202088
• Log P: -0.9797319
• 摩尔折射率: 107.5242 cm^3
• 极化性: 31.310217 Å^3
• 极化表面积: 119.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.16
• LOG S: -2.8
• 极化表面积: 119.03 Å^2
• 可自由旋转的化学键: 5