5-(1-benzothiophen-2-ylmethyl)-N-(3-methoxypropyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 679983
• 分子式: C21H26N4O2S
• 平均质量: 398.52174
• 单一同位素质量: 398.17764709
• SMILES: c12c(nn(c1CCN(C2)Cc1sc2c(c1)cccc2)C)C(=O)NCCCOC
• Canonical SMILES: COCCCNC(=O)c1nn(c2c1CN(CC2)Cc1cc2c(s1)cccc2)C
• InChI: InChI=1S/C21H26N4O2S/c1-24-18-8-10-25(13-16-12-15-6-3-4-7-19(15)28-16)14-17(18)20(23-24)21(26)22-9-5-11-27-2/h3-4,6-7,12H,5,8-11,13-14H2,1-2H3,(H,22,26)
• InChIKey: DBKRATCCGRPOPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-benzothiophen-2-ylmethyl)-N-(3-methoxypropyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-(1-benzothiophen-2-ylmethyl)-N-(3-methoxypropyl)-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-(1-benzothien-2-ylmethyl)-N-(3-methoxypropyl)-1-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.119752
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.21798743
• LogD (pH = 7.4): 1.8832462
• Log P: 2.279779
• 摩尔折射率: 124.0504 cm^3
• 极化性: 43.633728 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 2.83
• LOG S: -4.92
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6