N-[2-(1-benzothiophen-2-yl)-2-hydroxyethyl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide

• ChemBase编号: 863604
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: n12nc(cc1CNCC2)CCC(=O)NCC(c1sc2c(c1)cccc2)O
• Canonical SMILES: O=C(NCC(c1cc2c(s1)cccc2)O)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C19H22N4O2S/c24-16(18-9-13-3-1-2-4-17(13)26-18)12-21-19(25)6-5-14-10-15-11-20-7-8-23(15)22-14/h1-4,9-10,16,20,24H,5-8,11-12H2,(H,21,25)
• InChIKey: IPJYQMNRQLGVGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-benzothiophen-2-yl)-2-hydroxyethyl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• IUPAC传统名: N-[2-(1-benzothiophen-2-yl)-2-hydroxyethyl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• 别名: N-[2-(1-benzothien-2-yl)-2-hydroxyethyl]-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.563746
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.9288336
• LogD (pH = 7.4): 0.74498624
• Log P: 1.1834997
• 摩尔折射率: 112.0209 cm^3
• 极化性: 40.164494 Å^3
• 极化表面积: 79.18 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: 3
• Log P: 1.57
• LOG S: -3.24
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 6