N-[(1-ethylpyrrolidin-2-yl)methyl]-1-(2-methoxyethyl)-5-[4-(4-methoxyphenyl)butan-2-yl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 408660
• 分子式: C28H43N5O3
• 平均质量: 497.67272
• 单一同位素质量: 497.33659026
• SMILES: c12c(nn(c1CCN(C2)C(CCc1ccc(cc1)OC)C)CCOC)C(=O)NCC1N(CCC1)CC
• Canonical SMILES: COCCn1nc(c2c1CCN(C2)C(CCc1ccc(cc1)OC)C)C(=O)NCC1CCCN1CC
• InChI: InChI=1S/C28H43N5O3/c1-5-31-15-6-7-23(31)19-29-28(34)27-25-20-32(16-14-26(25)33(30-27)17-18-35-3)21(2)8-9-22-10-12-24(36-4)13-11-22/h10-13,21,23H,5-9,14-20H2,1-4H3,(H,29,34)
• InChIKey: TWIOSUZMKRTELR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.089679
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3198082
• LogD (pH = 7.4): 1.2067939
• Log P: 3.0445058
• 摩尔折射率: 156.2777 cm^3
• 极化性: 55.444595 Å^3
• 极化表面积: 71.86 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.63
• LOG S: -4.26
• 极化表面积: 71.86 Å^2
• 可自由旋转的化学键: 9