2-{[3-(3-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}pyrimidine

• ChemBase编号: 328406
• 分子式: C17H16FN5
• 平均质量: 309.3408432
• 单一同位素质量: 309.13897376
• SMILES: c12c(n[nH]c1CCN(C2)Cc1ncccn1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]c2c1CN(CC2)Cc1ncccn1
• InChI: InChI=1S/C17H16FN5/c18-13-4-1-3-12(9-13)17-14-10-23(8-5-15(14)21-22-17)11-16-19-6-2-7-20-16/h1-4,6-7,9H,5,8,10-11H2,(H,21,22)
• InChIKey: VLLMCQZWPFOIRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(3-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}pyrimidine
• IUPAC传统名: 2-{[3-(3-fluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}pyrimidine
• 别名: 3-(3-fluorophenyl)-5-(pyrimidin-2-ylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.334157
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1943042
• LogD (pH = 7.4): 2.3038847
• Log P: 2.375376
• 摩尔折射率: 87.3538 cm^3
• 极化性: 33.616135 Å^3
• 极化表面积: 57.7 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: 4
• 质子供体: 1
• Log P: 2.12
• LOG S: -2.26
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3