1-methyl-4-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]piperazine-2-carboxylic acid

• ChemBase编号: 579245
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: C1(CN(C(=O)CCc2n[nH]c3c2CCCC3)CCN1C)C(=O)O
• Canonical SMILES: CN1CCN(CC1C(=O)O)C(=O)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C16H24N4O3/c1-19-8-9-20(10-14(19)16(22)23)15(21)7-6-13-11-4-2-3-5-12(11)17-18-13/h14H,2-10H2,1H3,(H,17,18)(H,22,23)
• InChIKey: LTBKSKYMSWGZHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]piperazine-2-carboxylic acid
• IUPAC传统名: 1-methyl-4-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]piperazine-2-carboxylic acid
• 别名: 1-methyl-4-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.8082627
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.078936
• LogD (pH = 7.4): -2.2413414
• Log P: -2.0778353
• 摩尔折射率: 86.2395 cm^3
• 极化性: 32.761185 Å^3
• 极化表面积: 89.53 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: 5
• 质子供体: 2
• Log P: 1.34
• LOG S: -4.75
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 4