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

• ChemBase编号: 794714
• 分子式: C19H16F2N4O2
• 平均质量: 370.3527464
• 单一同位素质量: 370.12413221
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCc1c(Oc2cc(c(cc2)F)F)nccc1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)NCc1cccnc1Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H16F2N4O2/c20-14-7-6-12(9-15(14)21)27-19-11(3-2-8-22-19)10-23-18(26)17-13-4-1-5-16(13)24-25-17/h2-3,6-9H,1,4-5,10H2,(H,23,26)(H,24,25)
• InChIKey: UGNPRTWLXIMXCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.016478
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.396256
• LogD (pH = 7.4): 3.3963232
• Log P: 3.3963249
• 摩尔折射率: 95.704 cm^3
• 极化性: 34.927876 Å^3
• 极化表面积: 79.9 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: 4
• 质子供体: 2
• Log P: 2.19
• LOG S: -3.77
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5