N-[2-(dimethylamino)ethyl]-5-(1,2,3,4-tetrahydronaphthalen-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 569906
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c1(nn2c(c1)CN(C1Cc3c(CC1)cccc3)CC2)C(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1nn2c(c1)CN(CC2)C1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C21H29N5O/c1-24(2)10-9-22-21(27)20-14-19-15-25(11-12-26(19)23-20)18-8-7-16-5-3-4-6-17(16)13-18/h3-6,14,18H,7-13,15H2,1-2H3,(H,22,27)
• InChIKey: XKMRZENBKKEBLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-5-(1,2,3,4-tetrahydronaphthalen-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-5-(1,2,3,4-tetrahydronaphthalen-2-yl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-5-(1,2,3,4-tetrahydronaphthalen-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.045847
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4243312
• LogD (pH = 7.4): 0.79045254
• Log P: 2.1271486
• 摩尔折射率: 119.9832 cm^3
• 极化性: 41.186348 Å^3
• 极化表面积: 53.4 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: 1
• Log P: 0.84
• LOG S: -2.6
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5