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

• ChemBase编号: 711240
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: c12c(nn(c1CCC(C2)N(Cc1c(ccs1)C)C)CC=C)C(=O)O
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N(Cc1sccc1C)C)C(=O)O
• InChI: InChI=1S/C18H23N3O2S/c1-4-8-21-15-6-5-13(10-14(15)17(19-21)18(22)23)20(3)11-16-12(2)7-9-24-16/h4,7,9,13H,1,5-6,8,10-11H2,2-3H3,(H,22,23)
• InChIKey: UXMBBQJBMXUAAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.997794
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1329858
• LogD (pH = 7.4): 1.1324543
• Log P: 1.1337146
• 摩尔折射率: 108.462 cm^3
• 极化性: 36.46237 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: 3.21
• LOG S: -4.46
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6