2-{1-[3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carbonyl]piperidin-3-yl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 392179
• 分子式: C23H26N4OS
• 平均质量: 406.54374
• 单一同位素质量: 406.18273247
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)N1CC(N2Cc3c(CC2)cccc3)CCC1
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)N1CCCC(C1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H26N4OS/c1-16-8-9-22(29-16)20-13-21(25-24-20)23(28)27-11-4-7-19(15-27)26-12-10-17-5-2-3-6-18(17)14-26/h2-3,5-6,8-9,13,19H,4,7,10-12,14-15H2,1H3,(H,24,25)
• InChIKey: LRODLOWDYQZYMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carbonyl]piperidin-3-yl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-{1-[5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carbonyl]piperidin-3-yl}-3,4-dihydro-1H-isoquinoline
• 别名: 2-(1-{[3-(5-methyl-2-thienyl)-1H-pyrazol-5-yl]carbonyl}-3-piperidinyl)-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• Acid pKa: 9.019809
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6488262
• LogD (pH = 7.4): 3.4091685
• Log P: 3.8408408
• 摩尔折射率: 118.3576 cm^3
• 极化性: 45.671917 Å^3
• 极化表面积: 52.23 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: 4.39
• LOG S: -5.76
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3