3-[5-(pyridin-4-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 578722
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: n12c(cc(n1)CCC(=O)N1CCCC1)CN(CC2)Cc1ccncc1
• Canonical SMILES: O=C(N1CCCC1)CCc1nn2c(c1)CN(CC2)Cc1ccncc1
• InChI: InChI=1S/C19H25N5O/c25-19(23-9-1-2-10-23)4-3-17-13-18-15-22(11-12-24(18)21-17)14-16-5-7-20-8-6-16/h5-8,13H,1-4,9-12,14-15H2
• InChIKey: JRLGTTGKOJPFCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(pyridin-4-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-[5-(pyridin-4-ylmethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 2-[3-oxo-3-(1-pyrrolidinyl)propyl]-5-(4-pyridinylmethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0356055
• LogD (pH = 7.4): 0.4186616
• Log P: 0.6002194
• 摩尔折射率: 108.5097 cm^3
• 极化性: 37.277424 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.11
• LOG S: -1.59
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5