N-({1-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)quinoline-3-carboxamide

• ChemBase编号: 674362
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(cn(nc1)C)CN1CC(CNC(=O)c2cc3c(nc2)cccc3)CC1
• Canonical SMILES: Cn1ncc(c1)CN1CCC(C1)CNC(=O)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C20H23N5O/c1-24-12-16(10-23-24)14-25-7-6-15(13-25)9-22-20(26)18-8-17-4-2-3-5-19(17)21-11-18/h2-5,8,10-12,15H,6-7,9,13-14H2,1H3,(H,22,26)
• InChIKey: DRLAWGMHWBVAIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)quinoline-3-carboxamide
• IUPAC传统名: N-({1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)quinoline-3-carboxamide
• 别名: N-({1-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)quinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.2614355
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2480911
• LogD (pH = 7.4): 0.52630705
• Log P: 1.441945
• 摩尔折射率: 113.0397 cm^3
• 极化性: 39.7941 Å^3
• 极化表面积: 63.05 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: 0.96
• LOG S: -2.57
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5