8-methyl-5-{4-[1-(1H-pyrazole-3-carbonyl)pyrrolidin-3-yl]pyridin-2-yl}quinoline

• ChemBase编号: 637122
• 分子式: C23H21N5O
• 平均质量: 383.44574
• 单一同位素质量: 383.17461032
• SMILES: N1(C(=O)c2n[nH]cc2)CC(c2cc(c3c4c(nccc4)c(cc3)C)ncc2)CC1
• Canonical SMILES: O=C(c1n[nH]cc1)N1CCC(C1)c1ccnc(c1)c1ccc(c2c1cccn2)C
• InChI: InChI=1S/C23H21N5O/c1-15-4-5-18(19-3-2-9-25-22(15)19)21-13-16(6-10-24-21)17-8-12-28(14-17)23(29)20-7-11-26-27-20/h2-7,9-11,13,17H,8,12,14H2,1H3,(H,26,27)
• InChIKey: BMXDSZDLJQGHKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-5-{4-[1-(1H-pyrazole-3-carbonyl)pyrrolidin-3-yl]pyridin-2-yl}quinoline
• IUPAC传统名: 8-methyl-5-{4-[1-(1H-pyrazole-3-carbonyl)pyrrolidin-3-yl]pyridin-2-yl}quinoline
• 别名: 8-methyl-5-{4-[1-(1H-pyrazol-3-ylcarbonyl)pyrrolidin-3-yl]pyridin-2-yl}quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3058085
• LogD (pH = 7.4): 3.3512006
• Log P: 3.3523262
• 摩尔折射率: 111.9226 cm^3
• 极化性: 44.685165 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 10.319833

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.52
• LOG S: -4.15
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3