N-cyclopentyl-3-[5-(1-ethylpiperidin-4-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanamide

• ChemBase编号: 608853
• 分子式: C21H35N5O
• 平均质量: 373.5355
• 单一同位素质量: 373.28416077
• SMILES: c12n(nc(c1)CCC(=O)NC1CCCC1)CCN(C2)C1CCN(CC1)CC
• Canonical SMILES: CCN1CCC(CC1)N1CCn2c(C1)cc(n2)CCC(=O)NC1CCCC1
• InChI: InChI=1S/C21H35N5O/c1-2-24-11-9-19(10-12-24)25-13-14-26-20(16-25)15-18(23-26)7-8-21(27)22-17-5-3-4-6-17/h15,17,19H,2-14,16H2,1H3,(H,22,27)
• InChIKey: LJRWGUZGIHUVBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-3-[5-(1-ethylpiperidin-4-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanamide
• IUPAC传统名: N-cyclopentyl-3-[5-(1-ethylpiperidin-4-yl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanamide
• 别名: N-cyclopentyl-3-[5-(1-ethyl-4-piperidinyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.4168
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4683318
• LogD (pH = 7.4): -0.7737243
• Log P: 1.2022611
• 摩尔折射率: 120.2292 cm^3
• 极化性: 42.27408 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: 1.22
• LOG S: -2.96
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6