N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-methyl-3-[(pyridin-3-ylmethyl)amino]benzamide

• ChemBase编号: 691660
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1[nH]c(c(c1C)CCNC(=O)c1c(c(NCc2cnccc2)ccc1)C)C
• Canonical SMILES: O=C(c1cccc(c1C)NCc1cccnc1)NCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C21H25N5O/c1-14-18(21(27)23-11-9-19-15(2)25-26-16(19)3)7-4-8-20(14)24-13-17-6-5-10-22-12-17/h4-8,10,12,24H,9,11,13H2,1-3H3,(H,23,27)(H,25,26)
• InChIKey: OZNBTQGJVKCVDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-methyl-3-[(pyridin-3-ylmethyl)amino]benzamide
• IUPAC传统名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-methyl-3-[(pyridin-3-ylmethyl)amino]benzamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-methyl-3-[(pyridin-3-ylmethyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 14.995417
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.1111274
• LogD (pH = 7.4): 2.187731
• Log P: 2.1888123
• 摩尔折射率: 110.52 cm^3
• 极化性: 40.20552 Å^3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.22
• LOG S: -1.59
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 7