(1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperidin-4-yl)(pyridin-2-yl)methanol

• ChemBase编号: 414028
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: n1n2c(cc1CN1CCC(C(c3ncccc3)O)CC1)CNCC2
• Canonical SMILES: OC(c1ccccn1)C1CCN(CC1)Cc1nn2c(c1)CNCC2
• InChI: InChI=1S/C18H25N5O/c24-18(17-3-1-2-6-20-17)14-4-8-22(9-5-14)13-15-11-16-12-19-7-10-23(16)21-15/h1-3,6,11,14,18-19,24H,4-5,7-10,12-13H2
• InChIKey: LWSXKSSSOILBCK-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}piperidin-4-yl)(pyridin-2-yl)methanol
• IUPAC传统名: (1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperidin-4-yl)(pyridin-2-yl)methanol
• 别名: 2-pyridinyl[1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 13.552053
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.2776875
• LogD (pH = 7.4): -0.25559384
• Log P: 0.30968875
• 摩尔折射率: 104.3595 cm^3
• 极化性: 36.370674 Å^3
• 极化表面积: 66.21 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: 5
• 质子供体: 2
• Log P: -1.15
• LOG S: 0.48
• 极化表面积: 66.21 Å^2
• 可自由旋转的化学键: 4