1-ethyl-5-[(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase编号: 475567
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1c2c(sc1)CCCC2)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1csc2c1CCCC2)C(=O)O
• InChI: InChI=1S/C19H25N3O2S/c1-2-22-16-8-7-13(9-15(16)18(21-22)19(23)24)20-10-12-11-25-17-6-4-3-5-14(12)17/h11,13,20H,2-10H2,1H3,(H,23,24)
• InChIKey: CMGKWATWQORDGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0546339
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5735142
• LogD (pH = 7.4): 1.5728819
• Log P: 1.5743439
• 摩尔折射率: 111.3482 cm^3
• 极化性: 37.66359 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.48
• LOG S: -4.79
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5