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

• ChemBase编号: 656799
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NC(c1c(nc(nc1)c1ccncc1)C)C
• Canonical SMILES: CC(c1cnc(nc1C)c1ccncc1)NC(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C19H20N6O/c1-11-15(10-21-18(22-11)13-6-8-20-9-7-13)12(2)23-19(26)17-14-4-3-5-16(14)24-25-17/h6-10,12H,3-5H2,1-2H3,(H,23,26)(H,24,25)
• InChIKey: GMICUUCJKOPWDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.011231
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.885248
• LogD (pH = 7.4): 1.8879421
• Log P: 1.8879776
• 摩尔折射率: 109.8026 cm^3
• 极化性: 37.24793 Å^3
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.36
• LOG S: -5.54
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 4