N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 533050
• 分子式: C13H17N5OS
• 平均质量: 291.37198
• 单一同位素质量: 291.11538119
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCCCc1nc(sc1)N
• Canonical SMILES: Nc1scc(n1)CCCNC(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C13H17N5OS/c14-13-16-8(7-20-13)3-2-6-15-12(19)11-9-4-1-5-10(9)17-18-11/h7H,1-6H2,(H2,14,16)(H,15,19)(H,17,18)
• InChIKey: SRXBLLOBCVPXTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.049089
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.2928288
• LogD (pH = 7.4): 1.3542644
• Log P: 1.3551115
• 摩尔折射率: 79.1881 cm^3
• 极化性: 28.717997 Å^3
• 极化表面积: 96.69 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: 3
• Log P: 0.34
• LOG S: -2.93
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 5