5-[(4,5-dimethylfuran-2-yl)methyl]-3-(thiophen-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 473385
• 分子式: C18H21N3OS
• 平均质量: 327.44384
• 单一同位素质量: 327.14053331
• SMILES: c12c(n[nH]c1CCN(C2)Cc1oc(c(c1)C)C)Cc1sccc1
• Canonical SMILES: Cc1oc(cc1C)CN1CCc2c(C1)c(n[nH]2)Cc1cccs1
• InChI: InChI=1S/C18H21N3OS/c1-12-8-14(22-13(12)2)10-21-6-5-17-16(11-21)18(20-19-17)9-15-4-3-7-23-15/h3-4,7-8H,5-6,9-11H2,1-2H3,(H,19,20)
• InChIKey: QZGAKWSYPHSPPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4,5-dimethylfuran-2-yl)methyl]-3-(thiophen-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 5-[(4,5-dimethylfuran-2-yl)methyl]-3-(thiophen-2-ylmethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 5-[(4,5-dimethyl-2-furyl)methyl]-3-(2-thienylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.477363
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.666591
• LogD (pH = 7.4): 3.1303344
• Log P: 3.3263085
• 摩尔折射率: 94.9833 cm^3
• 极化性: 35.206947 Å^3
• 极化表面积: 45.06 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: 3
• 质子供体: 1
• Log P: 3.96
• LOG S: -3.97
• 极化表面积: 45.06 Å^2
• 可自由旋转的化学键: 4