N-{2-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 430897
• 分子式: C14H20N6O2
• 平均质量: 304.3476
• 单一同位素质量: 304.16477391
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCCc1n(cnn1)CCOC
• Canonical SMILES: COCCn1cnnc1CCNC(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C14H20N6O2/c1-22-8-7-20-9-16-18-12(20)5-6-15-14(21)13-10-3-2-4-11(10)17-19-13/h9H,2-8H2,1H3,(H,15,21)(H,17,19)
• InChIKey: NFGYVYKBNIAWQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-{2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-{2-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.047181
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.35835272
• LogD (pH = 7.4): -0.35819608
• Log P: -0.35819313
• 摩尔折射率: 84.0114 cm^3
• 极化性: 30.055946 Å^3
• 极化表面积: 97.72 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: -0.96
• LOG S: -1.91
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 7