3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[(1-methyl-1H-imidazol-2-yl)methyl]benzamide

• ChemBase编号: 661074
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: n1(nc(cc1C)C)Cc1cc(C(=O)NCc2n(ccn2)C)ccc1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1cccc(c1)C(=O)NCc1nccn1C
• InChI: InChI=1S/C18H21N5O/c1-13-9-14(2)23(21-13)12-15-5-4-6-16(10-15)18(24)20-11-17-19-7-8-22(17)3/h4-10H,11-12H2,1-3H3,(H,20,24)
• InChIKey: CLCHHZNSVBQNLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[(1-methyl-1H-imidazol-2-yl)methyl]benzamide
• IUPAC传统名: 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(1-methylimidazol-2-yl)methyl]benzamide
• 别名: 3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[(1-methyl-1H-imidazol-2-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.831393
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.87904936
• LogD (pH = 7.4): 1.4157388
• Log P: 1.4336724
• 摩尔折射率: 105.0814 cm^3
• 极化性: 34.855167 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.53
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5