1-[2-(4-methoxyphenyl)ethyl]-N,N-dimethyl-5-[(5-methylfuran-2-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 697460
• 分子式: C24H30N4O3
• 平均质量: 422.52
• 单一同位素质量: 422.23179084
• SMILES: c1(c2c(n(n1)CCc1ccc(cc1)OC)CCN(C2)Cc1oc(cc1)C)C(=O)N(C)C
• Canonical SMILES: COc1ccc(cc1)CCn1nc(c2c1CCN(C2)Cc1ccc(o1)C)C(=O)N(C)C
• InChI: InChI=1S/C24H30N4O3/c1-17-5-8-20(31-17)15-27-13-12-22-21(16-27)23(24(29)26(2)3)25-28(22)14-11-18-6-9-19(30-4)10-7-18/h5-10H,11-16H2,1-4H3
• InChIKey: WWHWNXNLUUICFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)ethyl]-N,N-dimethyl-5-[(5-methylfuran-2-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-[2-(4-methoxyphenyl)ethyl]-N,N-dimethyl-5-[(5-methylfuran-2-yl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-[2-(4-methoxyphenyl)ethyl]-N,N-dimethyl-5-[(5-methyl-2-furyl)methyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 0
• Log P: 2.58
• LOG S: -4.25
• 极化表面积: 63.74 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2829111
• LogD (pH = 7.4): 2.5008662
• Log P: 2.5972776
• 摩尔折射率: 133.2854 cm^3
• 极化性: 45.60517 Å^3
• 极化表面积: 63.74 Å^2
• 可自由旋转的化学键: 7