N-(3-{[(4-fluorophenyl)methyl]sulfanyl}propyl)-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase编号: 520706
• 分子式: C18H19FN4OS
• 平均质量: 358.4330632
• 单一同位素质量: 358.12636047
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)NCCCSCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CSCCCNC(=O)c1cnc2n(c1C)ncc2
• InChI: InChI=1S/C18H19FN4OS/c1-13-16(11-21-17-7-9-22-23(13)17)18(24)20-8-2-10-25-12-14-3-5-15(19)6-4-14/h3-7,9,11H,2,8,10,12H2,1H3,(H,20,24)
• InChIKey: DFISGZJMAKVKQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{[(4-fluorophenyl)methyl]sulfanyl}propyl)-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC传统名: N-(3-{[(4-fluorophenyl)methyl]sulfanyl}propyl)-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
• 别名: N-{3-[(4-fluorobenzyl)thio]propyl}-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.715737
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6984453
• LogD (pH = 7.4): 2.698483
• Log P: 2.6984837
• 摩尔折射率: 109.6139 cm^3
• 极化性: 36.686832 Å^3
• 极化表面积: 59.29 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: 2.68
• LOG S: -4.1
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 7