2-(2,3-dihydro-1H-inden-1-yl)-1-[3-(thiophen-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethan-1-one

• ChemBase编号: 570272
• 分子式: C22H23N3OS
• 平均质量: 377.50252
• 单一同位素质量: 377.15618337
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CC1c2c(CC1)cccc2)Cc1sccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)Cc1cccs1)CC1CCc2c1cccc2
• InChI: InChI=1S/C22H23N3OS/c26-22(12-16-8-7-15-4-1-2-6-18(15)16)25-10-9-20-19(14-25)21(24-23-20)13-17-5-3-11-27-17/h1-6,11,16H,7-10,12-14H2,(H,23,24)
• InChIKey: WVXZWGNVHBZPSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-1-[3-(thiophen-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethan-1-one
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-1-[3-(thiophen-2-ylmethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• 别名: 5-(2,3-dihydro-1H-inden-1-ylacetyl)-3-(2-thienylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.153287
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.670907
• LogD (pH = 7.4): 3.6711206
• Log P: 3.6711235
• 摩尔折射率: 109.1706 cm^3
• 极化性: 41.13211 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.56
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4