N,5-dimethyl-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 348168
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c1(nn2c(c1)CN(CC2)C)C(=O)N(Cc1c(CN2CCCC2)cccc1)C
• Canonical SMILES: CN1CCn2c(C1)cc(n2)C(=O)N(Cc1ccccc1CN1CCCC1)C
• InChI: InChI=1S/C21H29N5O/c1-23-11-12-26-19(16-23)13-20(22-26)21(27)24(2)14-17-7-3-4-8-18(17)15-25-9-5-6-10-25/h3-4,7-8,13H,5-6,9-12,14-16H2,1-2H3
• InChIKey: LFJJYZJRGWFUCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5-dimethyl-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: N,5-dimethyl-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N,5-dimethyl-N-[2-(pyrrolidin-1-ylmethyl)benzyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8581764
• LogD (pH = 7.4): 0.196277
• Log P: 1.846489
• 摩尔折射率: 120.6087 cm^3
• 极化性: 41.334976 Å^3
• 极化表面积: 44.61 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: 1.68
• LOG S: -3.31
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 5