N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]pyridine-3-carboxamide

• ChemBase编号: 648754
• 分子式: C19H22N6O2S
• 平均质量: 398.48198
• 单一同位素质量: 398.15249497
• SMILES: c12c(CN(C2)c2ncc(C(=O)NCc3nc(cs3)CC)cc2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)c1ccc(cn1)C(=O)NCc1scc(n1)CC
• InChI: InChI=1S/C19H22N6O2S/c1-2-15-12-28-18(23-15)9-21-19(27)13-3-4-17(20-7-13)24-10-14-8-22-25(5-6-26)16(14)11-24/h3-4,7-8,12,26H,2,5-6,9-11H2,1H3,(H,21,27)
• InChIKey: MLVYWRRRGJAQJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]pyridine-3-carboxamide
• IUPAC传统名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-[1-(2-hydroxyethyl)-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl]pyridine-3-carboxamide
• 别名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-[1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.255426
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.8831627
• LogD (pH = 7.4): 0.9532134
• Log P: 0.95418906
• 摩尔折射率: 119.2251 cm^3
• 极化性: 39.85575 Å^3
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.21
• LOG S: -3.14
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 7