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

• ChemBase编号: 550314
• 分子式: C26H29ClN4O4
• 平均质量: 496.98586
• 单一同位素质量: 496.18773311
• SMILES: c1(c2c(n(n1)CCc1ccc(cc1)OC)CCN(C2)Cc1c(cc2c(c1)OCO2)Cl)C(=O)N(C)C
• Canonical SMILES: COc1ccc(cc1)CCn1nc(c2c1CCN(C2)Cc1cc2OCOc2cc1Cl)C(=O)N(C)C
• InChI: InChI=1S/C26H29ClN4O4/c1-29(2)26(32)25-20-15-30(14-18-12-23-24(13-21(18)27)35-16-34-23)10-9-22(20)31(28-25)11-8-17-4-6-19(33-3)7-5-17/h4-7,12-13H,8-11,14-16H2,1-3H3
• InChIKey: CHQODQZHWFLAQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-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-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-N,N-dimethyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-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): 2.9783704
• LogD (pH = 7.4): 3.5493824
• Log P: 3.5647478
• 摩尔折射率: 146.3165 cm^3
• 极化性: 51.33439 Å^3
• 极化表面积: 69.06 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: 3.26
• LOG S: -4.11
• 极化表面积: 69.06 Å^2
• 可自由旋转的化学键: 6