N-(oxolan-2-ylmethyl)-2-{4-[2-(phenylsulfanyl)acetamido]-1H-pyrazol-1-yl}-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 509216
• 分子式: C24H27N5O3S
• 平均质量: 465.56788
• 单一同位素质量: 465.18346075
• SMILES: n1(ncc(c1)NC(=O)CSc1ccccc1)CC(=O)N(Cc1ccncc1)CC1OCCC1
• Canonical SMILES: O=C(Nc1cnn(c1)CC(=O)N(Cc1ccncc1)CC1CCCO1)CSc1ccccc1
• InChI: InChI=1S/C24H27N5O3S/c30-23(18-33-22-6-2-1-3-7-22)27-20-13-26-29(15-20)17-24(31)28(16-21-5-4-12-32-21)14-19-8-10-25-11-9-19/h1-3,6-11,13,15,21H,4-5,12,14,16-18H2,(H,27,30)
• InChIKey: ABPFMBZYENUBTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-2-{4-[2-(phenylsulfanyl)acetamido]-1H-pyrazol-1-yl}-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-2-{4-[2-(phenylsulfanyl)acetamido]pyrazol-1-yl}-N-(pyridin-4-ylmethyl)acetamide
• 别名: N-(1-{2-oxo-2-[(4-pyridinylmethyl)(tetrahydro-2-furanylmethyl)amino]ethyl}-1H-pyrazol-4-yl)-2-(phenylthio)acetamide

理论计算性质

JChem

• Acid pKa: 11.537802
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5644362
• LogD (pH = 7.4): 1.672407
• Log P: 1.6740569
• 摩尔折射率: 140.6404 cm^3
• 极化性: 49.265293 Å^3
• 极化表面积: 89.35 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: 6
• 质子供体: 1
• Log P: 2.42
• LOG S: -4.92
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 10