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

• ChemBase编号: 663291
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: c12c(nn(c1CCC(N1CC(CC1)(CC)CC)C2)CC=C)C(=O)O
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N1CCC(C1)(CC)CC)C(=O)O
• InChI: InChI=1S/C19H29N3O2/c1-4-10-22-16-8-7-14(12-15(16)17(20-22)18(23)24)21-11-9-19(5-2,6-3)13-21/h4,14H,1,5-13H2,2-3H3,(H,23,24)
• InChIKey: JFEUJSCUDVJYJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.907405
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0203277
• LogD (pH = 7.4): 1.0197207
• Log P: 1.020915
• 摩尔折射率: 107.531 cm^3
• 极化性: 36.76725 Å^3
• 极化表面积: 58.36 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: 4
• 质子供体: 1
• Log P: 3.68
• LOG S: -4.76
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6