N-ethyl-2-methyl-N-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-3-[(pyridin-3-ylmethyl)amino]benzamide

• ChemBase编号: 654370
• 分子式: C23H29N5O
• 平均质量: 391.50926
• 单一同位素质量: 391.23721057
• SMILES: n1(ncc(c1)CN(C(=O)c1c(c(NCc2cnccc2)ccc1)C)CC)C(C)C
• Canonical SMILES: CCN(C(=O)c1cccc(c1C)NCc1cccnc1)Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C23H29N5O/c1-5-27(15-20-14-26-28(16-20)17(2)3)23(29)21-9-6-10-22(18(21)4)25-13-19-8-7-11-24-12-19/h6-12,14,16-17,25H,5,13,15H2,1-4H3
• InChIKey: VCKJKZDBKGCYIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-methyl-N-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-3-[(pyridin-3-ylmethyl)amino]benzamide
• IUPAC传统名: N-ethyl-N-[(1-isopropylpyrazol-4-yl)methyl]-2-methyl-3-[(pyridin-3-ylmethyl)amino]benzamide
• 别名: N-ethyl-N-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-2-methyl-3-[(pyridin-3-ylmethyl)amino]benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9724283
• LogD (pH = 7.4): 3.0457237
• Log P: 3.0467625
• 摩尔折射率: 130.0525 cm^3
• 极化性: 43.9667 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.78
• LOG S: -3.13
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 8