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

• ChemBase编号: 850465
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: n1n2c(cc1CN1CCN(C(=O)Nc3c(C)cccc3)CC1)CNCC2
• Canonical SMILES: O=C(N1CCN(CC1)Cc1cc2n(n1)CCNC2)Nc1ccccc1C
• InChI: InChI=1S/C19H26N6O/c1-15-4-2-3-5-18(15)21-19(26)24-10-8-23(9-11-24)14-16-12-17-13-20-6-7-25(17)22-16/h2-5,12,20H,6-11,13-14H2,1H3,(H,21,26)
• InChIKey: NBTZYZFGZUXZOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylphenyl)-4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperazine-1-carboxamide
• IUPAC传统名: N-(2-methylphenyl)-4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperazine-1-carboxamide
• 别名: N-(2-methylphenyl)-4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-1-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.592844
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0701532
• LogD (pH = 7.4): 0.79578173
• Log P: 1.2259338
• 摩尔折射率: 114.6327 cm^3
• 极化性: 38.91088 Å^3
• 极化表面积: 65.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.11
• LOG S: -3.0
• 极化表面积: 65.43 Å^2
• 可自由旋转的化学键: 3