methyl 4-methyl-2-{2-[2-(1H-pyrazol-1-ylmethyl)pyrrolidin-1-yl]acetamido}-1,3-thiazole-5-carboxylate

• ChemBase编号: 619283
• 分子式: C16H21N5O3S
• 平均质量: 363.43464
• 单一同位素质量: 363.13651056
• SMILES: c1(sc(nc1C)NC(=O)CN1C(Cn2nccc2)CCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc(nc1C)NC(=O)CN1CCCC1Cn1cccn1
• InChI: InChI=1S/C16H21N5O3S/c1-11-14(15(23)24-2)25-16(18-11)19-13(22)10-20-7-3-5-12(20)9-21-8-4-6-17-21/h4,6,8,12H,3,5,7,9-10H2,1-2H3,(H,18,19,22)
• InChIKey: BLOCYYFVGHWNQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-methyl-2-{2-[2-(1H-pyrazol-1-ylmethyl)pyrrolidin-1-yl]acetamido}-1,3-thiazole-5-carboxylate
• IUPAC传统名: methyl 4-methyl-2-{2-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]acetamido}-1,3-thiazole-5-carboxylate
• 别名: methyl 4-methyl-2-({[2-(1H-pyrazol-1-ylmethyl)pyrrolidin-1-yl]acetyl}amino)-1,3-thiazole-5-carboxylate

理论计算性质

JChem

• Acid pKa: 10.461428
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4311503
• LogD (pH = 7.4): 1.3633579
• Log P: 1.4079294
• 摩尔折射率: 105.6362 cm^3
• 极化性: 35.63188 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.49
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7