methyl(propyl)[(5-{[4-(pyridin-3-yl)phenyl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]amine

• ChemBase编号: 858124
• 分子式: C23H29N5
• 平均质量: 375.50986
• 单一同位素质量: 375.24229595
• SMILES: n12c(cc(n1)CN(CCC)C)CN(CC2)Cc1ccc(c2cnccc2)cc1
• Canonical SMILES: CCCN(Cc1nn2c(c1)CN(CC2)Cc1ccc(cc1)c1cccnc1)C
• InChI: InChI=1S/C23H29N5/c1-3-11-26(2)17-22-14-23-18-27(12-13-28(23)25-22)16-19-6-8-20(9-7-19)21-5-4-10-24-15-21/h4-10,14-15H,3,11-13,16-18H2,1-2H3
• InChIKey: VDCWDARGWCKILM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(propyl)[(5-{[4-(pyridin-3-yl)phenyl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]amine
• IUPAC传统名: methyl(propyl)[(5-{[4-(pyridin-3-yl)phenyl]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]amine
• 别名: N-methyl-N-({5-[4-(3-pyridinyl)benzyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}methyl)-1-propanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.66545564
• LogD (pH = 7.4): 2.4839861
• Log P: 3.147204
• 摩尔折射率: 126.2976 cm^3
• 极化性: 45.67177 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.5
• LOG S: -3.06
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 7