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

• ChemBase编号: 850280
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c12c([nH]nc2CCC(C)C)CCN(C1)C(=O)/C=C/c1cn(nc1)C
• Canonical SMILES: CC(CCc1n[nH]c2c1CN(CC2)C(=O)/C=C/c1cnn(c1)C)C
• InChI: InChI=1S/C18H25N5O/c1-13(2)4-6-16-15-12-23(9-8-17(15)21-20-16)18(24)7-5-14-10-19-22(3)11-14/h5,7,10-11,13H,4,6,8-9,12H2,1-3H3,(H,20,21)/b7-5+
• InChIKey: PEOFULXNUAXOJX-FNORWQNLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.45011
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.97161
• LogD (pH = 7.4): 1.9722552
• Log P: 1.9722636
• 摩尔折射率: 108.1454 cm^3
• 极化性: 35.7835 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.29
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5