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

• ChemBase编号: 713350
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c12n(nc(c1)CCC(=O)NC1CC1)CCN(C(=O)C1CN(CC1)CC)C2
• Canonical SMILES: CCN1CCC(C1)C(=O)N1CCn2c(C1)cc(n2)CCC(=O)NC1CC1
• InChI: InChI=1S/C19H29N5O2/c1-2-22-8-7-14(12-22)19(26)23-9-10-24-17(13-23)11-16(21-24)5-6-18(25)20-15-3-4-15/h11,14-15H,2-10,12-13H2,1H3,(H,20,25)
• InChIKey: WWAIFDUSLYVBNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-[5-(1-ethylpyrrolidine-3-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanamide
• IUPAC传统名: N-cyclopropyl-3-[5-(1-ethylpyrrolidine-3-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanamide
• 别名: N-cyclopropyl-3-{5-[(1-ethyl-3-pyrrolidinyl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}propanamide

理论计算性质

JChem

• Acid pKa: 15.183016
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.6559117
• LogD (pH = 7.4): -2.3197875
• Log P: -0.28882337
• 摩尔折射率: 110.8186 cm^3
• 极化性: 38.37144 Å^3
• 极化表面积: 70.47 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: -0.78
• LOG S: -2.46
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6