1-(propan-2-yl)-N-{2-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]ethyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 817530
• 分子式: C17H19N5OS
• 平均质量: 341.43066
• 单一同位素质量: 341.13103125
• SMILES: c1(cn(nc1)C(C)C)C(=O)NCCc1nc(sc1)c1ccncc1
• Canonical SMILES: O=C(c1cnn(c1)C(C)C)NCCc1csc(n1)c1ccncc1
• InChI: InChI=1S/C17H19N5OS/c1-12(2)22-10-14(9-20-22)16(23)19-8-5-15-11-24-17(21-15)13-3-6-18-7-4-13/h3-4,6-7,9-12H,5,8H2,1-2H3,(H,19,23)
• InChIKey: CMZWSTLWTKIROJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(propan-2-yl)-N-{2-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]ethyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-isopropyl-N-{2-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]ethyl}pyrazole-4-carboxamide
• 别名: 1-isopropyl-N-{2-[2-(4-pyridinyl)-1,3-thiazol-4-yl]ethyl}-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.413055
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7543416
• LogD (pH = 7.4): 1.7576113
• Log P: 1.7576536
• 摩尔折射率: 115.0468 cm^3
• 极化性: 35.860233 Å^3
• 极化表面积: 72.7 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: 1.88
• LOG S: -3.29
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6