1-[3-(1-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-(pyrazin-2-yl)propan-1-one

• ChemBase编号: 491558
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CCc1nccnc1)C(c1ccccc1)CC
• Canonical SMILES: CCC(c1n[nH]c2c1CN(CC2)C(=O)CCc1cnccn1)c1ccccc1
• InChI: InChI=1S/C22H25N5O/c1-2-18(16-6-4-3-5-7-16)22-19-15-27(13-10-20(19)25-26-22)21(28)9-8-17-14-23-11-12-24-17/h3-7,11-12,14,18H,2,8-10,13,15H2,1H3,(H,25,26)
• InChIKey: GCPQZUQZRANWRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-(pyrazin-2-yl)propan-1-one
• IUPAC传统名: 1-[3-(1-phenylpropyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-(pyrazin-2-yl)propan-1-one
• 别名: 3-(1-phenylpropyl)-5-(3-pyrazin-2-ylpropanoyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.188637
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8474244
• LogD (pH = 7.4): 1.8476506
• Log P: 1.8476536
• 摩尔折射率: 108.931 cm^3
• 极化性: 41.49531 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.92
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6