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

• ChemBase编号: 661087
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n12nc(cc1CNCC2)CCC(=O)Nc1cc(c(N2CCCC2)cc1)OC
• Canonical SMILES: COc1cc(ccc1N1CCCC1)NC(=O)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C20H27N5O2/c1-27-19-13-15(4-6-18(19)24-9-2-3-10-24)22-20(26)7-5-16-12-17-14-21-8-11-25(17)23-16/h4,6,12-13,21H,2-3,5,7-11,14H2,1H3,(H,22,26)
• InChIKey: TTZQWXVZZXAUOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.067715
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.66244054
• LogD (pH = 7.4): 1.0160627
• Log P: 1.4546357
• 摩尔折射率: 118.3128 cm^3
• 极化性: 39.988087 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: 4
• 质子供体: 2
• Log P: 0.79
• LOG S: -2.57
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 6