5-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]-1-[2-(4-methoxyphenyl)ethyl]-N,N-dimethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 737812
• 分子式: C29H37N5O2
• 平均质量: 487.63638
• 单一同位素质量: 487.29472545
• SMILES: c1(c2c(n(n1)CCc1ccc(cc1)OC)CCN(C2)C/C=C/c1ccc(N(C)C)cc1)C(=O)N(C)C
• Canonical SMILES: COc1ccc(cc1)CCn1nc(c2c1CCN(C2)C/C=C/c1ccc(cc1)N(C)C)C(=O)N(C)C
• InChI: InChI=1S/C29H37N5O2/c1-31(2)24-12-8-22(9-13-24)7-6-18-33-19-17-27-26(21-33)28(29(35)32(3)4)30-34(27)20-16-23-10-14-25(36-5)15-11-23/h6-15H,16-21H2,1-5H3/b7-6+
• InChIKey: VCWHFLYJPOISBG-VOTSOKGWSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]-1-[2-(4-methoxyphenyl)ethyl]-N,N-dimethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]-1-[2-(4-methoxyphenyl)ethyl]-N,N-dimethyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-{(2E)-3-[4-(dimethylamino)phenyl]-2-propen-1-yl}-1-[2-(4-methoxyphenyl)ethyl]-N,N-dimethyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4658296
• LogD (pH = 7.4): 3.901059
• Log P: 4.0554295
• 摩尔折射率: 160.492 cm^3
• 极化性: 55.31516 Å^3
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.68
• LOG S: -6.16
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 7