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

• ChemBase编号: 710238
• 分子式: C19H26N4S
• 平均质量: 342.50154
• 单一同位素质量: 342.18781785
• SMILES: n1n2c(cc1CN1CCC(Sc3ccc(cc3)C)CC1)CNCC2
• Canonical SMILES: Cc1ccc(cc1)SC1CCN(CC1)Cc1nn2c(c1)CNCC2
• InChI: InChI=1S/C19H26N4S/c1-15-2-4-18(5-3-15)24-19-6-9-22(10-7-19)14-16-12-17-13-20-8-11-23(17)21-16/h2-5,12,19-20H,6-11,13-14H2,1H3
• InChIKey: ZRZWYHJWZNBTRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methylphenyl)sulfanyl]-1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperidine
• IUPAC传统名: 4-[(4-methylphenyl)sulfanyl]-1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperidine
• 别名: 2-({4-[(4-methylphenyl)thio]-1-piperidinyl}methyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3282951
• LogD (pH = 7.4): 1.8239812
• Log P: 2.4747646
• 摩尔折射率: 113.5579 cm^3
• 极化性: 39.63728 Å^3
• 极化表面积: 33.09 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: 3
• 质子供体: 1
• Log P: 2.06
• LOG S: -2.45
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 4