5-{2H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-(thiophen-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 571680
• 分子式: C18H19N5OS
• 平均质量: 353.44136
• 单一同位素质量: 353.13103125
• SMILES: c1(C(=O)N2Cc3c(n[nH]c3CC2)Cc2sccc2)[nH]nc2c1CCC2
• Canonical SMILES: O=C(c1[nH]nc2c1CCC2)N1CCc2c(C1)c(n[nH]2)Cc1cccs1
• InChI: InChI=1S/C18H19N5OS/c24-18(17-12-4-1-5-14(12)20-22-17)23-7-6-15-13(10-23)16(21-19-15)9-11-3-2-8-25-11/h2-3,8H,1,4-7,9-10H2,(H,19,21)(H,20,22)
• InChIKey: LPUVJKBQFHRWRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-(thiophen-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 5-{2H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-(thiophen-2-ylmethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 5-(2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-3-(2-thienylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.296129
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.015144
• LogD (pH = 7.4): 2.0154037
• Log P: 2.0154614
• 摩尔折射率: 98.7529 cm^3
• 极化性: 35.85445 Å^3
• 极化表面积: 77.67 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: 2
• Log P: 2.64
• LOG S: -4.03
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 3