N-methyl-4-(1H-pyrazol-3-yl)-N-(quinolin-5-ylmethyl)benzamide

• ChemBase编号: 639410
• 分子式: C21H18N4O
• 平均质量: 342.39382
• 单一同位素质量: 342.14806122
• SMILES: C(=O)(N(Cc1c2c(nccc2)ccc1)C)c1ccc(c2n[nH]cc2)cc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)c1n[nH]cc1)Cc1cccc2c1cccn2
• InChI: InChI=1S/C21H18N4O/c1-25(14-17-4-2-6-20-18(17)5-3-12-22-20)21(26)16-9-7-15(8-10-16)19-11-13-23-24-19/h2-13H,14H2,1H3,(H,23,24)
• InChIKey: STCNPWBGGGRWPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-(1H-pyrazol-3-yl)-N-(quinolin-5-ylmethyl)benzamide
• IUPAC传统名: N-methyl-4-(1H-pyrazol-3-yl)-N-(quinolin-5-ylmethyl)benzamide
• 别名: N-methyl-4-(1H-pyrazol-3-yl)-N-(5-quinolinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.759243
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4723935
• LogD (pH = 7.4): 3.490391
• Log P: 3.4906256
• 摩尔折射率: 101.9153 cm^3
• 极化性: 40.886242 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.38
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4