3-({cyclopropyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)-N-(pyridin-3-yl)benzamide

• ChemBase编号: 462263
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c1(cn(nc1)C)CN(C1CC1)Cc1cc(C(=O)Nc2cnccc2)ccc1
• Canonical SMILES: Cn1ncc(c1)CN(C1CC1)Cc1cccc(c1)C(=O)Nc1cccnc1
• InChI: InChI=1S/C21H23N5O/c1-25-13-17(11-23-25)15-26(20-7-8-20)14-16-4-2-5-18(10-16)21(27)24-19-6-3-9-22-12-19/h2-6,9-13,20H,7-8,14-15H2,1H3,(H,24,27)
• InChIKey: RIADLPHICHCBPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({cyclopropyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)-N-(pyridin-3-yl)benzamide
• IUPAC传统名: 3-({cyclopropyl[(1-methylpyrazol-4-yl)methyl]amino}methyl)-N-(pyridin-3-yl)benzamide
• 别名: 3-({cyclopropyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)-N-pyridin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 13.629877
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.56213766
• LogD (pH = 7.4): 2.1439052
• Log P: 2.4067526
• 摩尔折射率: 118.7045 cm^3
• 极化性: 40.200058 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.59
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7