N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-2-hydroxy-4-(methylsulfanyl)butanamide

• ChemBase编号: 766541
• 分子式: C14H23N3O2S
• 平均质量: 297.41632
• 单一同位素质量: 297.15109799
• SMILES: n1[nH]c2c(c1CNC(=O)C(CCSC)O)CCCCC2
• Canonical SMILES: CSCCC(C(=O)NCc1n[nH]c2c1CCCCC2)O
• InChI: InChI=1S/C14H23N3O2S/c1-20-8-7-13(18)14(19)15-9-12-10-5-3-2-4-6-11(10)16-17-12/h13,18H,2-9H2,1H3,(H,15,19)(H,16,17)
• InChIKey: CXROGORHZAHDJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-2-hydroxy-4-(methylsulfanyl)butanamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-2-hydroxy-4-(methylsulfanyl)butanamide
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-2-hydroxy-4-(methylthio)butanamide

理论计算性质

JChem

• Acid pKa: 12.914866
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.3672647
• LogD (pH = 7.4): 1.3673751
• Log P: 1.3673779
• 摩尔折射率: 82.5399 cm^3
• 极化性: 31.411924 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.05
• LOG S: -3.12
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 6