N-benzyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-{4-[2-(phenylsulfanyl)acetamido]-1H-pyrazol-1-yl}acetamide

• ChemBase编号: 382511
• 分子式: C25H25N5O2S2
• 平均质量: 491.6283
• 单一同位素质量: 491.14496707
• SMILES: n1(ncc(c1)NC(=O)CSc1ccccc1)CC(=O)N(Cc1c(ncs1)C)Cc1ccccc1
• Canonical SMILES: O=C(Nc1cnn(c1)CC(=O)N(Cc1scnc1C)Cc1ccccc1)CSc1ccccc1
• InChI: InChI=1S/C25H25N5O2S2/c1-19-23(34-18-26-19)15-29(13-20-8-4-2-5-9-20)25(32)16-30-14-21(12-27-30)28-24(31)17-33-22-10-6-3-7-11-22/h2-12,14,18H,13,15-17H2,1H3,(H,28,31)
• InChIKey: QFVKVXKWEHWJAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-{4-[2-(phenylsulfanyl)acetamido]-1H-pyrazol-1-yl}acetamide
• IUPAC传统名: N-benzyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-{4-[2-(phenylsulfanyl)acetamido]pyrazol-1-yl}acetamide
• 别名: N-[1-(2-{benzyl[(4-methyl-1,3-thiazol-5-yl)methyl]amino}-2-oxoethyl)-1H-pyrazol-4-yl]-2-(phenylthio)acetamide

理论计算性质

JChem

• Acid pKa: 11.537801
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1199605
• LogD (pH = 7.4): 3.1201825
• Log P: 3.1202157
• 摩尔折射率: 148.7392 cm^3
• 极化性: 51.95609 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.43
• LOG S: -5.93
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 10