1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-3-(thiophene-2-carbonyl)piperidine

• ChemBase编号: 370522
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: n1n2c(cc1CN1CC(C(=O)c3sccc3)CCC1)CNCC2
• Canonical SMILES: O=C(c1cccs1)C1CCCN(C1)Cc1nn2c(c1)CNCC2
• InChI: InChI=1S/C17H22N4OS/c22-17(16-4-2-8-23-16)13-3-1-6-20(11-13)12-14-9-15-10-18-5-7-21(15)19-14/h2,4,8-9,13,18H,1,3,5-7,10-12H2
• InChIKey: UWUBLELKBCNIRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-3-(thiophene-2-carbonyl)piperidine
• IUPAC传统名: 1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-3-(thiophene-2-carbonyl)piperidine
• 别名: [1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-3-piperidinyl](2-thienyl)methanone

理论计算性质

JChem

• Acid pKa: 15.351899
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2737015
• LogD (pH = 7.4): 1.2215239
• Log P: 1.6269381
• 摩尔折射率: 103.0733 cm^3
• 极化性: 35.379765 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.41
• LOG S: -0.95
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4