5-[methyl(1,3-thiazol-2-ylmethyl)amino]-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase编号: 850448
• 分子式: C16H22N4O2S
• 平均质量: 334.43648
• 单一同位素质量: 334.14634696
• SMILES: c12c(nn(c1CCC(C2)N(Cc1nccs1)C)CCC)C(=O)O
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)N(Cc1nccs1)C)C(=O)O
• InChI: InChI=1S/C16H22N4O2S/c1-3-7-20-13-5-4-11(9-12(13)15(18-20)16(21)22)19(2)10-14-17-6-8-23-14/h6,8,11H,3-5,7,9-10H2,1-2H3,(H,21,22)
• InChIKey: LDSUFIZOYYVUFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[methyl(1,3-thiazol-2-ylmethyl)amino]-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC传统名: 5-[methyl(1,3-thiazol-2-ylmethyl)amino]-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• 别名: 5-[methyl(1,3-thiazol-2-ylmethyl)amino]-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0070283
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.40954652
• LogD (pH = 7.4): -0.53672487
• Log P: -0.41064668
• 摩尔折射率: 101.1762 cm^3
• 极化性: 34.02832 Å^3
• 极化表面积: 71.25 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: 1
• Log P: 2.45
• LOG S: -3.73
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6