1-{4-[3-(3-methoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]thiophen-2-yl}ethan-1-one

• ChemBase编号: 337282
• 分子式: C20H19N3O3S
• 平均质量: 381.44816
• 单一同位素质量: 381.11471248
• SMILES: c12c(n[nH]c2CCN(C(=O)c2cc(sc2)C(=O)C)C1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c2c1CN(CC2)C(=O)c1csc(c1)C(=O)C
• InChI: InChI=1S/C20H19N3O3S/c1-12(24)18-9-14(11-27-18)20(25)23-7-6-17-16(10-23)19(22-21-17)13-4-3-5-15(8-13)26-2/h3-5,8-9,11H,6-7,10H2,1-2H3,(H,21,22)
• InChIKey: RLVDBKHZWHKUTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[3-(3-methoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]thiophen-2-yl}ethan-1-one
• IUPAC传统名: 1-{4-[3-(3-methoxyphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]thiophen-2-yl}ethanone
• 别名: 1-(4-{[3-(3-methoxyphenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]carbonyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 13.950144
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3769348
• LogD (pH = 7.4): 2.3770156
• Log P: 2.3770168
• 摩尔折射率: 105.0474 cm^3
• 极化性: 40.238155 Å^3
• 极化表面积: 75.29 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: 4
• 质子供体: 1
• Log P: 2.74
• LOG S: -4.66
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 3