5-({1-[1-(propan-2-yl)-1H-pyrazol-4-yl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}methyl)-2-(pyrrolidin-1-yl)-1,3-thiazole

• ChemBase编号: 512571
• 分子式: C25H30N6S
• 平均质量: 446.6109
• 单一同位素质量: 446.22526599
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cn(nc1)C(C)C)Cc1sc(nc1)N1CCCC1
• Canonical SMILES: CC(n1ncc(c1)C1N(CCc2c1[nH]c1c2cccc1)Cc1cnc(s1)N1CCCC1)C
• InChI: InChI=1S/C25H30N6S/c1-17(2)31-15-18(13-27-31)24-23-21(20-7-3-4-8-22(20)28-23)9-12-30(24)16-19-14-26-25(32-19)29-10-5-6-11-29/h3-4,7-8,13-15,17,24,28H,5-6,9-12,16H2,1-2H3
• InChIKey: OHQINCLFXLKYAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({1-[1-(propan-2-yl)-1H-pyrazol-4-yl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}methyl)-2-(pyrrolidin-1-yl)-1,3-thiazole
• IUPAC传统名: 5-{[1-(1-isopropylpyrazol-4-yl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-2-(pyrrolidin-1-yl)-1,3-thiazole
• 别名: 1-(1-isopropyl-1H-pyrazol-4-yl)-2-{[2-(1-pyrrolidinyl)-1,3-thiazol-5-yl]methyl}-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 16.269318
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.4035187
• LogD (pH = 7.4): 4.6679068
• Log P: 4.672574
• 摩尔折射率: 142.2759 cm^3
• 极化性: 50.597748 Å^3
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.26
• LOG S: -6.62
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 4