5-[1-ethyl-3-(pyrrolidine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-3-(5-methylthiophen-2-yl)-1H-pyrazole

• ChemBase编号: 697525
• 分子式: C22H26N6O2S
• 平均质量: 438.54584
• 单一同位素质量: 438.1837951
• SMILES: c1(c2c(n(n1)CC)CCN(C(=O)c1cc(n[nH]1)c1sc(cc1)C)C2)C(=O)N1CCCC1
• Canonical SMILES: CCn1nc(c2c1CCN(C2)C(=O)c1[nH]nc(c1)c1ccc(s1)C)C(=O)N1CCCC1
• InChI: InChI=1S/C22H26N6O2S/c1-3-28-18-8-11-27(13-15(18)20(25-28)22(30)26-9-4-5-10-26)21(29)17-12-16(23-24-17)19-7-6-14(2)31-19/h6-7,12H,3-5,8-11,13H2,1-2H3,(H,23,24)
• InChIKey: NVQYOYMRWQUONY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-ethyl-3-(pyrrolidine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-3-(5-methylthiophen-2-yl)-1H-pyrazole
• IUPAC传统名: 3-[1-ethyl-3-(pyrrolidine-1-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(5-methylthiophen-2-yl)-2H-pyrazole
• 别名: 1-ethyl-5-{[3-(5-methyl-2-thienyl)-1H-pyrazol-5-yl]carbonyl}-3-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 8.959675
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.281325
• LogD (pH = 7.4): 2.2699614
• Log P: 2.2814775
• 摩尔折射率: 132.808 cm^3
• 极化性: 45.654766 Å^3
• 极化表面积: 87.12 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: 5
• 质子供体: 1
• Log P: 2.55
• LOG S: -6.86
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 3