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

• ChemBase编号: 409384
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N1Cc2n(nc(c2)CCC(=O)NC2CC2)CC1
• Canonical SMILES: O=C(NC1CC1)CCc1nn2c(c1)CN(CC2)C(=O)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C20H22N6O2/c27-18(21-13-5-6-13)8-7-14-11-15-12-25(9-10-26(15)24-14)20(28)19-16-3-1-2-4-17(16)22-23-19/h1-4,11,13H,5-10,12H2,(H,21,27)(H,22,23)
• InChIKey: AHCTZJYAKKHWKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-[5-(1H-indazole-3-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanamide
• IUPAC传统名: N-cyclopropyl-3-[5-(1H-indazole-3-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanamide
• 别名: N-cyclopropyl-3-[5-(1H-indazol-3-ylcarbonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]propanamide

理论计算性质

JChem

• Acid pKa: 10.189897
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.71943396
• LogD (pH = 7.4): 0.7188034
• Log P: 0.7194907
• 摩尔折射率: 115.4123 cm^3
• 极化性: 40.213383 Å^3
• 极化表面积: 95.91 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: 2
• Log P: -1.4
• LOG S: -2.07
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 5