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

• ChemBase编号: 850438
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: c1(n(ncc1C)C(C1CC1)C)NC(=O)c1c(c(NCc2ncccc2)ccc1)C
• Canonical SMILES: O=C(c1cccc(c1C)NCc1ccccn1)Nc1c(C)cnn1C(C1CC1)C
• InChI: InChI=1S/C23H27N5O/c1-15-13-26-28(17(3)18-10-11-18)22(15)27-23(29)20-8-6-9-21(16(20)2)25-14-19-7-4-5-12-24-19/h4-9,12-13,17-18,25H,10-11,14H2,1-3H3,(H,27,29)
• InChIKey: PUCAOQLOGTZALF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.557347
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.8517013
• LogD (pH = 7.4): 3.867127
• Log P: 3.8673275
• 摩尔折射率: 128.3187 cm^3
• 极化性: 43.348274 Å^3
• 极化表面积: 71.84 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: 2
• Log P: 2.03
• LOG S: -2.47
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 7