ethyl 3-({1-methyl-3-[(thiophen-2-ylmethyl)carbamoyl]-4,5,6,7-tetrahydro-1H-indazol-5-yl}amino)propanoate

• ChemBase编号: 390943
• 分子式: C19H26N4O3S
• 平均质量: 390.49974
• 单一同位素质量: 390.17256171
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCCC(=O)OCC)C(=O)NCc1sccc1
• Canonical SMILES: CCOC(=O)CCNC1CCc2c(C1)c(nn2C)C(=O)NCc1cccs1
• InChI: InChI=1S/C19H26N4O3S/c1-3-26-17(24)8-9-20-13-6-7-16-15(11-13)18(22-23(16)2)19(25)21-12-14-5-4-10-27-14/h4-5,10,13,20H,3,6-9,11-12H2,1-2H3,(H,21,25)
• InChIKey: BMDZNDKPQXZYDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-({1-methyl-3-[(thiophen-2-ylmethyl)carbamoyl]-4,5,6,7-tetrahydro-1H-indazol-5-yl}amino)propanoate
• IUPAC传统名: ethyl 3-({1-methyl-3-[(thiophen-2-ylmethyl)carbamoyl]-4,5,6,7-tetrahydroindazol-5-yl}amino)propanoate
• 别名: ethyl N-(1-methyl-3-{[(2-thienylmethyl)amino]carbonyl}-4,5,6,7-tetrahydro-1H-indazol-5-yl)-beta-alaninate

理论计算性质

JChem

• Acid pKa: 14.126084
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1903783
• LogD (pH = 7.4): 0.24104604
• Log P: 1.8716531
• 摩尔折射率: 115.984 cm^3
• 极化性: 39.861347 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.58
• LOG S: -5.84
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 7