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

• ChemBase编号: 654879
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: n12nc(cc1CNCC2)CCC(=O)N(Cc1c(CN2CCCC2)cccc1)C
• Canonical SMILES: O=C(N(Cc1ccccc1CN1CCCC1)C)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C22H31N5O/c1-25(16-18-6-2-3-7-19(18)17-26-11-4-5-12-26)22(28)9-8-20-14-21-15-23-10-13-27(21)24-20/h2-3,6-7,14,23H,4-5,8-13,15-17H2,1H3
• InChIKey: LPPWAICFSVSIFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.9530408
• LogD (pH = 7.4): -0.7013142
• Log P: 1.3762406
• 摩尔折射率: 123.9146 cm^3
• 极化性: 43.385715 Å^3
• 极化表面积: 53.4 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: 1
• Log P: 0.49
• LOG S: -2.4
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7