N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-2-methyl-3-[(pyridin-3-ylmethyl)amino]benzamide

• ChemBase编号: 360744
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1([nH]nc(c1)CNC(=O)c1c(c(NCc2cnccc2)ccc1)C)C(C)(C)C
• Canonical SMILES: O=C(c1cccc(c1C)NCc1cccnc1)NCc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C22H27N5O/c1-15-18(8-5-9-19(15)24-13-16-7-6-10-23-12-16)21(28)25-14-17-11-20(27-26-17)22(2,3)4/h5-12,24H,13-14H2,1-4H3,(H,25,28)(H,26,27)
• InChIKey: UYXGSJWOFOZSOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.892998
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.0413444
• LogD (pH = 7.4): 3.114709
• Log P: 3.115749
• 摩尔折射率: 114.045 cm^3
• 极化性: 42.125805 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: 2.48
• LOG S: -2.77
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 7