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

• ChemBase编号: 657706
• 分子式: C25H28N6O2S
• 平均质量: 476.59382
• 单一同位素质量: 476.19944517
• SMILES: c1(c2c(n(n1)CCc1ccc(cc1)OC)CCN(C2)Cc1cc2c(nsn2)cc1)C(=O)N(C)C
• Canonical SMILES: COc1ccc(cc1)CCn1nc(c2c1CCN(C2)Cc1ccc2c(c1)nsn2)C(=O)N(C)C
• InChI: InChI=1S/C25H28N6O2S/c1-29(2)25(32)24-20-16-30(15-18-6-9-21-22(14-18)28-34-27-21)12-11-23(20)31(26-24)13-10-17-4-7-19(33-3)8-5-17/h4-9,14H,10-13,15-16H2,1-3H3
• InChIKey: SPBXWCAAWFUOAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,1,3-benzothiadiazol-5-ylmethyl)-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-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[2-(4-methoxyphenyl)ethyl]-N,N-dimethyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-(2,1,3-benzothiadiazol-5-ylmethyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.5519416
• LogD (pH = 7.4): 3.441853
• Log P: 3.481099
• 摩尔折射率: 146.2272 cm^3
• 极化性: 51.433876 Å^3
• 极化表面积: 76.38 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: 7
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.35
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 6