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

• ChemBase编号: 778127
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCc1cocc1)C(=O)O
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1cocc1)C(=O)O
• InChI: InChI=1S/C16H19N3O3/c1-2-6-19-14-4-3-12(17-9-11-5-7-22-10-11)8-13(14)15(18-19)16(20)21/h2,5,7,10,12,17H,1,3-4,6,8-9H2,(H,20,21)
• InChIKey: WCLXNUZZTLEZPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0527854
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.27689716
• LogD (pH = 7.4): -0.28284267
• Log P: -0.27621967
• 摩尔折射率: 93.7496 cm^3
• 极化性: 31.088877 Å^3
• 极化表面积: 80.29 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: 5
• 质子供体: 2
• Log P: 1.57
• LOG S: -2.74
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 6