N-[1-(oxolan-2-ylmethyl)piperidin-4-yl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide

• ChemBase编号: 661744
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: n12nc(cc1CNCC2)CCC(=O)NC1CCN(CC2OCCC2)CC1
• Canonical SMILES: O=C(NC1CCN(CC1)CC1CCCO1)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C19H31N5O2/c25-19(4-3-16-12-17-13-20-7-10-24(17)22-16)21-15-5-8-23(9-6-15)14-18-2-1-11-26-18/h12,15,18,20H,1-11,13-14H2,(H,21,25)
• InChIKey: OCNKPHIFFOICTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(oxolan-2-ylmethyl)piperidin-4-yl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• IUPAC传统名: N-[1-(oxolan-2-ylmethyl)piperidin-4-yl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• 别名: N-[1-(tetrahydro-2-furanylmethyl)-4-piperidinyl]-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.6139965
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.5239525
• LogD (pH = 7.4): -2.1142156
• Log P: -0.4737076
• 摩尔折射率: 112.0274 cm^3
• 极化性: 39.292343 Å^3
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.23
• LOG S: -2.1
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 6