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

• ChemBase编号: 592958
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCc1cc2c(OCO2)cc1)C(=O)O
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1ccc2c(c1)OCO2)C(=O)O
• InChI: InChI=1S/C19H21N3O4/c1-2-7-22-15-5-4-13(9-14(15)18(21-22)19(23)24)20-10-12-3-6-16-17(8-12)26-11-25-16/h2-3,6,8,13,20H,1,4-5,7,9-11H2,(H,23,24)
• InChIKey: HGPZSTWPEFDOJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.046328
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.206083
• LogD (pH = 7.4): 0.20472163
• Log P: 0.2068761
• 摩尔折射率: 107.0031 cm^3
• 极化性: 36.689144 Å^3
• 极化表面积: 85.61 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: 2.27
• LOG S: -3.73
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 6