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

• ChemBase编号: 634284
• 分子式: C23H28N4O2S
• 平均质量: 424.55902
• 单一同位素质量: 424.19329716
• SMILES: c1(c2c(n(n1)CCc1ccc(cc1)OC)CCN(C2)Cc1cscc1)C(=O)N(C)C
• Canonical SMILES: COc1ccc(cc1)CCn1nc(c2c1CCN(C2)Cc1cscc1)C(=O)N(C)C
• InChI: InChI=1S/C23H28N4O2S/c1-25(2)23(28)22-20-15-26(14-18-10-13-30-16-18)11-9-21(20)27(24-22)12-8-17-4-6-19(29-3)7-5-17/h4-7,10,13,16H,8-9,11-12,14-15H2,1-3H3
• InChIKey: OGEKCHNYANKCMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)ethyl]-N,N-dimethyl-5-(thiophen-3-ylmethyl)-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-(thiophen-3-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-[2-(4-methoxyphenyl)ethyl]-N,N-dimethyl-5-(3-thienylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7042148
• LogD (pH = 7.4): 2.998582
• Log P: 3.1179116
• 摩尔折射率: 132.8506 cm^3
• 极化性: 45.624214 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.79
• LOG S: -4.3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6