N-methyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide

• ChemBase编号: 622369
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: n12nc(cc1CNCC2)CCC(=O)N(CCSc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)SCCN(C(=O)CCc1nn2c(c1)CNCC2)C
• InChI: InChI=1S/C19H26N4OS/c1-15-3-6-18(7-4-15)25-12-11-22(2)19(24)8-5-16-13-17-14-20-9-10-23(17)21-16/h3-4,6-7,13,20H,5,8-12,14H2,1-2H3
• InChIKey: MCCMUOMPEBJVRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• IUPAC传统名: N-methyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• 别名: N-methyl-N-{2-[(4-methylphenyl)thio]ethyl}-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.124085814
• LogD (pH = 7.4): 1.5497342
• Log P: 1.9882473
• 摩尔折射率: 115.3106 cm^3
• 极化性: 40.0331 Å^3
• 极化表面积: 50.16 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: 1.52
• LOG S: -3.11
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7