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

• ChemBase编号: 528898
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: c12n(nc(c1)CN(CCC)C)CCN(C(=O)c1c(C3CNCC3)cccc1)C2
• Canonical SMILES: CCCN(Cc1nn2c(c1)CN(CC2)C(=O)c1ccccc1C1CNCC1)C
• InChI: InChI=1S/C22H31N5O/c1-3-10-25(2)15-18-13-19-16-26(11-12-27(19)24-18)22(28)21-7-5-4-6-20(21)17-8-9-23-14-17/h4-7,13,17,23H,3,8-12,14-16H2,1-2H3
• InChIKey: XQRVZWQVCXECGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(propyl)({5-[2-(pyrrolidin-3-yl)benzoyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)amine
• IUPAC传统名: methyl(propyl)({5-[2-(pyrrolidin-3-yl)benzoyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)amine
• 别名: N-methyl-N-({5-[2-(3-pyrrolidinyl)benzoyl]-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: 1
• LogD (pH = 5.5): -3.6301384
• LogD (pH = 7.4): -1.5522829
• Log P: 1.8126966
• 摩尔折射率: 124.3904 cm^3
• 极化性: 43.17241 Å^3
• 极化表面积: 53.4 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: 1
• Log P: 0.24
• LOG S: -3.5
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6