1-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-4-(thiophen-2-ylmethyl)piperazine

• ChemBase编号: 668581
• 分子式: C17H18ClN5OS
• 平均质量: 375.87572
• 单一同位素质量: 375.0920589
• SMILES: c1(c(c2n(n1)cc(cn2)C)Cl)C(=O)N1CCN(Cc2sccc2)CC1
• Canonical SMILES: Cc1cnc2n(c1)nc(c2Cl)C(=O)N1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C17H18ClN5OS/c1-12-9-19-16-14(18)15(20-23(16)10-12)17(24)22-6-4-21(5-7-22)11-13-3-2-8-25-13/h2-3,8-10H,4-7,11H2,1H3
• InChIKey: GSBKHCWHZPHNKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-4-(thiophen-2-ylmethyl)piperazine
• IUPAC传统名: 1-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-4-(thiophen-2-ylmethyl)piperazine
• 别名: 3-chloro-6-methyl-2-{[4-(2-thienylmethyl)piperazin-1-yl]carbonyl}pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.891342
• LogD (pH = 7.4): 2.8863575
• Log P: 2.9387555
• 摩尔折射率: 109.672 cm^3
• 极化性: 37.23865 Å^3
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.88
• LOG S: -2.69
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 3