5-(azetidin-1-yl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase编号: 358834
• 分子式: C14H19N3O2
• 平均质量: 261.31956
• 单一同位素质量: 261.14772686
• SMILES: c12c(nn(c1CCC(C2)N1CCC1)CC=C)C(=O)O
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N1CCC1)C(=O)O
• InChI: InChI=1S/C14H19N3O2/c1-2-6-17-12-5-4-10(16-7-3-8-16)9-11(12)13(15-17)14(18)19/h2,10H,1,3-9H2,(H,18,19)
• InChIKey: ZIKNQHNEJGQKPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9050481
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1281893
• LogD (pH = 7.4): -1.1664817
• Log P: -1.1287124
• 摩尔折射率: 84.8147 cm^3
• 极化性: 27.57395 Å^3
• 极化表面积: 58.36 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: 4
• 质子供体: 1
• Log P: 1.02
• LOG S: -1.98
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4