N-{[1-(4-methylphenyl)pyrrolidin-3-yl]methyl}-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide

• ChemBase编号: 328189
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: n12nc(cc1CNCC2)CCC(=O)NCC1CN(c2ccc(cc2)C)CC1
• Canonical SMILES: O=C(CCc1nn2c(c1)CNCC2)NCC1CCN(C1)c1ccc(cc1)C
• InChI: InChI=1S/C21H29N5O/c1-16-2-5-19(6-3-16)25-10-8-17(15-25)13-23-21(27)7-4-18-12-20-14-22-9-11-26(20)24-18/h2-3,5-6,12,17,22H,4,7-11,13-15H2,1H3,(H,23,27)
• InChIKey: PMBOSHWIUAYFDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.54
• LOG S: -2.34
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 2
• LogD (pH = 5.5): -0.867419
• LogD (pH = 7.4): 1.1252714
• Log P: 1.5698338
• 摩尔折射率: 119.4306 cm^3
• 极化性: 41.083725 Å^3
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.846268
• 质子受体: 4