3-cyclopropyl-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 396923
• 分子式: C15H19N5OS
• 平均质量: 317.40926
• 单一同位素质量: 317.13103125
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)NCCc1n2c(=NCCC2)sc1
• Canonical SMILES: O=C(c1[nH]nc(c1)C1CC1)NCCc1csc2=NCCCn12
• InChI: InChI=1S/C15H19N5OS/c21-14(13-8-12(18-19-13)10-2-3-10)16-6-4-11-9-22-15-17-5-1-7-20(11)15/h8-10H,1-7H2,(H,16,21)(H,18,19)
• InChIKey: BVMASPMQDYNSSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)-2H-pyrazole-3-carboxamide
• 别名: 3-cyclopropyl-N-[2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.717312
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.000883
• LogD (pH = 7.4): 0.24836312
• Log P: 0.36653775
• 摩尔折射率: 89.632 cm^3
• 极化性: 32.705917 Å^3
• 极化表面积: 73.38 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: 3
• 质子供体: 2
• Log P: 2.26
• LOG S: -3.44
• 极化表面积: 73.38 Å^2
• 可自由旋转的化学键: 5