N-methyl-2-(4-methyl-1,4-diazepan-1-yl)-N-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}acetamide

• ChemBase编号: 618945
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: n1(ncc(c1)CN(C(=O)CN1CCN(CCC1)C)C)c1cc(ccc1)C
• Canonical SMILES: CN1CCCN(CC1)CC(=O)N(Cc1cnn(c1)c1cccc(c1)C)C
• InChI: InChI=1S/C20H29N5O/c1-17-6-4-7-19(12-17)25-15-18(13-21-25)14-23(3)20(26)16-24-9-5-8-22(2)10-11-24/h4,6-7,12-13,15H,5,8-11,14,16H2,1-3H3
• InChIKey: LDANCTVUIDEKCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(4-methyl-1,4-diazepan-1-yl)-N-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}acetamide
• IUPAC传统名: N-methyl-2-(4-methyl-1,4-diazepan-1-yl)-N-{[1-(3-methylphenyl)pyrazol-4-yl]methyl}acetamide
• 别名: N-methyl-2-(4-methyl-1,4-diazepan-1-yl)-N-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.46172
• LogD (pH = 7.4): 0.27824154
• Log P: 1.5393547
• 摩尔折射率: 106.6193 cm^3
• 极化性: 41.125862 Å^3
• 极化表面积: 44.61 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: 4
• 质子供体: 0
• Log P: 1.81
• LOG S: -3.34
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 5