1-ethyl-3-(propan-2-yl)-N-[2-(pyridin-2-ylsulfanyl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 509501
• 分子式: C16H22N4OS
• 平均质量: 318.43708
• 单一同位素质量: 318.15143234
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)NCCSc1ncccc1
• Canonical SMILES: CCn1nc(cc1C(=O)NCCSc1ccccn1)C(C)C
• InChI: InChI=1S/C16H22N4OS/c1-4-20-14(11-13(19-20)12(2)3)16(21)18-9-10-22-15-7-5-6-8-17-15/h5-8,11-12H,4,9-10H2,1-3H3,(H,18,21)
• InChIKey: RRCVVYRLQVMGOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(propan-2-yl)-N-[2-(pyridin-2-ylsulfanyl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-5-isopropyl-N-[2-(pyridin-2-ylsulfanyl)ethyl]pyrazole-3-carboxamide
• 别名: 1-ethyl-3-isopropyl-N-[2-(2-pyridinylthio)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.404851
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6705184
• LogD (pH = 7.4): 2.6741152
• Log P: 2.6741612
• 摩尔折射率: 102.5632 cm^3
• 极化性: 34.463524 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.21
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7