2-(phenylsulfanyl)-N-[1-({[2-(pyridin-4-yl)ethyl]carbamoyl}methyl)-1H-pyrazol-4-yl]acetamide

• ChemBase编号: 334802
• 分子式: C20H21N5O2S
• 平均质量: 395.47804
• 单一同位素质量: 395.14159594
• SMILES: n1(ncc(c1)NC(=O)CSc1ccccc1)CC(=O)NCCc1ccncc1
• Canonical SMILES: O=C(Nc1cnn(c1)CC(=O)NCCc1ccncc1)CSc1ccccc1
• InChI: InChI=1S/C20H21N5O2S/c26-19(22-11-8-16-6-9-21-10-7-16)14-25-13-17(12-23-25)24-20(27)15-28-18-4-2-1-3-5-18/h1-7,9-10,12-13H,8,11,14-15H2,(H,22,26)(H,24,27)
• InChIKey: GSNZSINEWMVKSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(phenylsulfanyl)-N-[1-({[2-(pyridin-4-yl)ethyl]carbamoyl}methyl)-1H-pyrazol-4-yl]acetamide
• IUPAC传统名: 2-(phenylsulfanyl)-N-[1-({[2-(pyridin-4-yl)ethyl]carbamoyl}methyl)pyrazol-4-yl]acetamide
• 别名: N-[1-(2-oxo-2-{[2-(4-pyridinyl)ethyl]amino}ethyl)-1H-pyrazol-4-yl]-2-(phenylthio)acetamide

理论计算性质

JChem

• Acid pKa: 11.537461
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2041405
• LogD (pH = 7.4): 1.3186865
• Log P: 1.3204529
• 摩尔折射率: 122.244 cm^3
• 极化性: 41.930992 Å^3
• 极化表面积: 88.91 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: 5
• 质子供体: 2
• Log P: 1.47
• LOG S: -4.81
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 9