2-methyl-3-{4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-1,8-naphthyridine

• ChemBase编号: 339453
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(C(=O)N2CCC(c3cc(n[nH]3)C(C)C)CC2)c(nc2c(c1)cccn2)C
• Canonical SMILES: O=C(c1cc2cccnc2nc1C)N1CCC(CC1)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C21H25N5O/c1-13(2)18-12-19(25-24-18)15-6-9-26(10-7-15)21(27)17-11-16-5-4-8-22-20(16)23-14(17)3/h4-5,8,11-13,15H,6-7,9-10H2,1-3H3,(H,24,25)
• InChIKey: LTPVVOBKOMVHGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-{4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-1,8-naphthyridine
• IUPAC传统名: 3-[4-(5-isopropyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]-2-methyl-1,8-naphthyridine
• 别名: 3-{[4-(3-isopropyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-2-methyl-1,8-naphthyridine

理论计算性质

JChem

• Acid pKa: 14.736057
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4591112
• LogD (pH = 7.4): 2.459898
• Log P: 2.459908
• 摩尔折射率: 107.0789 cm^3
• 极化性: 40.297474 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.83
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3