1-[3-(2H-1,3-benzodioxol-5-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-(2-methyl-1H-imidazol-1-yl)propan-1-one

• ChemBase编号: 487441
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CCn1c(ncc1)C)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1ccc2c(c1)OCO2)CCn1ccnc1C
• InChI: InChI=1S/C20H21N5O3/c1-13-21-6-9-24(13)8-5-19(26)25-7-4-16-15(11-25)20(23-22-16)14-2-3-17-18(10-14)28-12-27-17/h2-3,6,9-10H,4-5,7-8,11-12H2,1H3,(H,22,23)
• InChIKey: PDMACHKNRFWBRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2H-1,3-benzodioxol-5-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-(2-methyl-1H-imidazol-1-yl)propan-1-one
• IUPAC传统名: 1-[3-(2H-1,3-benzodioxol-5-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-(2-methylimidazol-1-yl)propan-1-one
• 别名: 3-(1,3-benzodioxol-5-yl)-5-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyri

理论计算性质

Provided by Chembridge

• Log P: 0.82
• LOG S: -2.67
• 极化表面积: 85.27 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 102.8784 cm^3
• 极化性: 40.247173 Å^3
• 极化表面积: 85.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.068901
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.039485883
• LogD (pH = 7.4): 0.729361
• Log P: 0.9730766