5-[4-(carbamoylmethyl)piperazin-1-yl]-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase编号: 750699
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: c12c(nn(c1CCC(C2)N1CCN(CC(=O)N)CC1)CC=C)C(=O)O
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N1CCN(CC1)CC(=O)N)C(=O)O
• InChI: InChI=1S/C17H25N5O3/c1-2-5-22-14-4-3-12(10-13(14)16(19-22)17(24)25)21-8-6-20(7-9-21)11-15(18)23/h2,12H,1,3-11H2,(H2,18,23)(H,24,25)
• InChIKey: LCASDLWKMLBNCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(carbamoylmethyl)piperazin-1-yl]-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC传统名: 5-[4-(carbamoylmethyl)piperazin-1-yl]-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• 别名: 1-allyl-5-[4-(2-amino-2-oxoethyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9554596
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.4948683
• LogD (pH = 7.4): -2.6474094
• Log P: -2.4953568
• 摩尔折射率: 105.8752 cm^3
• 极化性: 35.863438 Å^3
• 极化表面积: 104.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.76
• LOG S: -2.39
• 极化表面积: 104.69 Å^2
• 可自由旋转的化学键: 6