3-(2,3-dihydro-1,4-benzodioxin-2-yl)-5-[(3-methylthiophen-2-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 575304
• 分子式: C20H21N3O2S
• 平均质量: 367.46464
• 单一同位素质量: 367.13544793
• SMILES: c12c(n[nH]c1CCN(C2)Cc1c(ccs1)C)C1Oc2c(OC1)cccc2
• Canonical SMILES: Cc1ccsc1CN1CCc2c(C1)c(n[nH]2)C1COc2c(O1)cccc2
• InChI: InChI=1S/C20H21N3O2S/c1-13-7-9-26-19(13)11-23-8-6-15-14(10-23)20(22-21-15)18-12-24-16-4-2-3-5-17(16)25-18/h2-5,7,9,18H,6,8,10-12H2,1H3,(H,21,22)
• InChIKey: RCIWDUGFVJSSKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1,4-benzodioxin-2-yl)-5-[(3-methylthiophen-2-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 3-(2,3-dihydro-1,4-benzodioxin-2-yl)-5-[(3-methylthiophen-2-yl)methyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 3-(2,3-dihydro-1,4-benzodioxin-2-yl)-5-[(3-methyl-2-thienyl)methyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.232415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4245266
• LogD (pH = 7.4): 3.1373506
• Log P: 3.6318245
• 摩尔折射率: 102.9224 cm^3
• 极化性: 39.120068 Å^3
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.9
• LOG S: -4.21
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 3