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

• ChemBase编号: 347722
• 分子式: C20H28N4OS
• 平均质量: 372.52752
• 单一同位素质量: 372.19838254
• SMILES: N1(C(=O)c2sc(cc2)C2N(CCC2)CCCCC)Cc2c([nH]nc2)CC1
• Canonical SMILES: CCCCCN1CCCC1c1ccc(s1)C(=O)N1CCc2c(C1)cn[nH]2
• InChI: InChI=1S/C20H28N4OS/c1-2-3-4-10-23-11-5-6-17(23)18-7-8-19(26-18)20(25)24-12-9-16-15(14-24)13-21-22-16/h7-8,13,17H,2-6,9-12,14H2,1H3,(H,21,22)
• InChIKey: LDDHSFGZDDJCEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.975775
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.12995692
• LogD (pH = 7.4): 1.7848127
• Log P: 3.2518332
• 摩尔折射率: 107.4298 cm^3
• 极化性: 40.395935 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.31
• LOG S: -4.74
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6