3-cyclopropyl-5-[(2,3,4-trifluorophenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 849076
• 分子式: C16H16F3N3
• 平均质量: 307.3135496
• 单一同位素质量: 307.12963219
• SMILES: c12c(n[nH]c1CCN(C2)Cc1c(c(c(cc1)F)F)F)C1CC1
• Canonical SMILES: Fc1ccc(c(c1F)F)CN1CCc2c(C1)c(n[nH]2)C1CC1
• InChI: InChI=1S/C16H16F3N3/c17-12-4-3-10(14(18)15(12)19)7-22-6-5-13-11(8-22)16(21-20-13)9-1-2-9/h3-4,9H,1-2,5-8H2,(H,20,21)
• InChIKey: PKDUNYNUHCGHIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-5-[(2,3,4-trifluorophenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 3-cyclopropyl-5-[(2,3,4-trifluorophenyl)methyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 3-cyclopropyl-5-(2,3,4-trifluorobenzyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.696172
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1696644
• LogD (pH = 7.4): 2.738677
• Log P: 3.01376
• 摩尔折射率: 78.8381 cm^3
• 极化性: 28.623568 Å^3
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.66
• LOG S: -2.71
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3