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

• ChemBase编号: 850917
• 分子式: C15H19N3O2
• 平均质量: 273.33026
• 单一同位素质量: 273.14772686
• SMILES: c12c(nn(c1CCC(C2)N(CC#C)C)CC=C)C(=O)O
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N(CC#C)C)C(=O)O
• InChI: InChI=1S/C15H19N3O2/c1-4-8-17(3)11-6-7-13-12(10-11)14(15(19)20)16-18(13)9-5-2/h1,5,11H,2,6-10H2,3H3,(H,19,20)
• InChIKey: KJFMMGYQWQAKHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9759407
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.78898466
• LogD (pH = 7.4): -0.81641716
• Log P: -0.78906935
• 摩尔折射率: 89.4985 cm^3
• 极化性: 29.041502 Å^3
• 极化表面积: 58.36 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: 4
• 质子供体: 1
• Log P: 1.58
• LOG S: -2.54
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6