1-(2-phenylethyl)-5-(prop-2-en-1-yl)-N-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 554350
• 分子式: C24H27N5O
• 平均质量: 401.50408
• 单一同位素质量: 401.22156051
• SMILES: c12c(nn(c1CCN(C2)CC=C)CCc1ccccc1)C(=O)NCc1ncccc1
• Canonical SMILES: C=CCN1CCc2c(C1)c(nn2CCc1ccccc1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C24H27N5O/c1-2-14-28-15-12-22-21(18-28)23(24(30)26-17-20-10-6-7-13-25-20)27-29(22)16-11-19-8-4-3-5-9-19/h2-10,13H,1,11-12,14-18H2,(H,26,30)
• InChIKey: MJWYHFWDQNSIHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-phenylethyl)-5-(prop-2-en-1-yl)-N-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(2-phenylethyl)-5-(prop-2-en-1-yl)-N-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-allyl-1-(2-phenylethyl)-N-(2-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.954989
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.602211
• LogD (pH = 7.4): 2.7833207
• Log P: 2.8665142
• 摩尔折射率: 130.8685 cm^3
• 极化性: 45.159344 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.55
• LOG S: -5.51
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 8