N,2-dimethyl-N-(1H-pyrazol-5-ylmethyl)-3-[(pyridin-3-ylmethyl)amino]benzamide

• ChemBase编号: 788229
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: C(=O)(c1c(c(NCc2cnccc2)ccc1)C)N(Cc1[nH]ncc1)C
• Canonical SMILES: O=C(c1cccc(c1C)NCc1cccnc1)N(Cc1[nH]ncc1)C
• InChI: InChI=1S/C19H21N5O/c1-14-17(19(25)24(2)13-16-8-10-22-23-16)6-3-7-18(14)21-12-15-5-4-9-20-11-15/h3-11,21H,12-13H2,1-2H3,(H,22,23)
• InChIKey: KHQUVSAMHMCPNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-N-(1H-pyrazol-5-ylmethyl)-3-[(pyridin-3-ylmethyl)amino]benzamide
• IUPAC传统名: N,2-dimethyl-N-(2H-pyrazol-3-ylmethyl)-3-[(pyridin-3-ylmethyl)amino]benzamide
• 别名: N,2-dimethyl-N-(1H-pyrazol-5-ylmethyl)-3-[(pyridin-3-ylmethyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 12.97382
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6384854
• LogD (pH = 7.4): 1.7118558
• Log P: 1.7128967
• 摩尔折射率: 100.798 cm^3
• 极化性: 36.680134 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.39
• LOG S: -1.54
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6