1-(oxan-4-yl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperidine-3-carboxamide

• ChemBase编号: 830103
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: n12nc(cc1CNCC2)CNC(=O)C1CN(C2CCOCC2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCOCC1)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C18H29N5O2/c24-18(20-11-15-10-17-12-19-5-7-23(17)21-15)14-2-1-6-22(13-14)16-3-8-25-9-4-16/h10,14,16,19H,1-9,11-13H2,(H,20,24)
• InChIKey: DHEUHPFWNNUFFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxan-4-yl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperidine-3-carboxamide
• IUPAC传统名: 1-(oxan-4-yl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperidine-3-carboxamide
• 别名: 1-(tetrahydro-2H-pyran-4-yl)-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.209752
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -6.2045274
• LogD (pH = 7.4): -3.561262
• Log P: -0.6622628
• 摩尔折射率: 107.5607 cm^3
• 极化性: 37.452812 Å^3
• 极化表面积: 71.42 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: 0.33
• LOG S: -3.33
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 4