(2E)-1-[3-(3-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-(1-methyl-1H-pyrazol-4-yl)prop-2-en-1-one

• ChemBase编号: 459483
• 分子式: C19H18FN5O
• 平均质量: 351.3775232
• 单一同位素质量: 351.14953844
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)/C=C/c1cn(nc1)C)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]c2c1CN(CC2)C(=O)/C=C/c1cnn(c1)C
• InChI: InChI=1S/C19H18FN5O/c1-24-11-13(10-21-24)5-6-18(26)25-8-7-17-16(12-25)19(23-22-17)14-3-2-4-15(20)9-14/h2-6,9-11H,7-8,12H2,1H3,(H,22,23)/b6-5+
• InChIKey: YXZJNAFISUIRIP-AATRIKPKSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-1-[3-(3-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-(1-methyl-1H-pyrazol-4-yl)prop-2-en-1-one
• IUPAC传统名: (2E)-1-[3-(3-fluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
• 别名: 3-(3-fluorophenyl)-5-[(2E)-3-(1-methyl-1H-pyrazol-4-yl)prop-2-enoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyr

理论计算性质

JChem

• Acid pKa: 14.007944
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.13983
• LogD (pH = 7.4): 2.1399767
• Log P: 2.1399786
• 摩尔折射率: 110.157 cm^3
• 极化性: 37.255657 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.49
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3