N-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide

• ChemBase编号: 536531
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: n12nc(cc1CNCC2)CCC(=O)Nc1ccc(OC2CCN(CC2)C)cc1
• Canonical SMILES: CN1CCC(CC1)Oc1ccc(cc1)NC(=O)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C21H29N5O2/c1-25-11-8-20(9-12-25)28-19-5-2-16(3-6-19)23-21(27)7-4-17-14-18-15-22-10-13-26(18)24-17/h2-3,5-6,14,20,22H,4,7-13,15H2,1H3,(H,23,27)
• InChIKey: ZZHKYFPKZBCUEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• IUPAC传统名: N-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• 别名: N-{4-[(1-methyl-4-piperidinyl)oxy]phenyl}-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.749472
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.0859456
• LogD (pH = 7.4): -0.6771556
• Log P: 0.9676006
• 摩尔折射率: 121.7943 cm^3
• 极化性: 42.211853 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: 0.76
• LOG S: -2.65
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 6