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

• ChemBase编号: 756064
• 分子式: C19H16ClN3O2S
• 平均质量: 385.86724
• 单一同位素质量: 385.06517545
• SMILES: c12c(n[nH]c2CCN(C(=O)c2cc(sc2)C(=O)C)C1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1n[nH]c2c1CN(CC2)C(=O)c1csc(c1)C(=O)C
• InChI: InChI=1S/C19H16ClN3O2S/c1-11(24)17-8-13(10-26-17)19(25)23-7-6-16-15(9-23)18(22-21-16)12-2-4-14(20)5-3-12/h2-5,8,10H,6-7,9H2,1H3,(H,21,22)
• InChIKey: LUZCRTBOMAIQMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[3-(4-chlorophenyl)-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-(4-chlorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]thiophen-2-yl}ethanone
• 别名: 1-(4-{[3-(4-chlorophenyl)-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: 13.98542
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1386402
• LogD (pH = 7.4): 3.1387315
• Log P: 3.1387327
• 摩尔折射率: 103.389 cm^3
• 极化性: 39.59497 Å^3
• 极化表面积: 66.06 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: 3
• 质子供体: 1
• Log P: 3.46
• LOG S: -5.55
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 3