2-chloro-N-[2-({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amino)ethyl]benzamide

• ChemBase编号: 380413
• 分子式: C17H21ClN4O
• 平均质量: 332.82784
• 单一同位素质量: 332.14038899
• SMILES: c1(c(nn(c1)CC=C)C)CNCCNC(=O)c1c(Cl)cccc1
• Canonical SMILES: C=CCn1nc(c(c1)CNCCNC(=O)c1ccccc1Cl)C
• InChI: InChI=1S/C17H21ClN4O/c1-3-10-22-12-14(13(2)21-22)11-19-8-9-20-17(23)15-6-4-5-7-16(15)18/h3-7,12,19H,1,8-11H2,2H3,(H,20,23)
• InChIKey: ZVAVHQYEPMYITH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-[2-({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amino)ethyl]benzamide
• IUPAC传统名: 2-chloro-N-[2-({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}amino)ethyl]benzamide
• 别名: N-(2-{[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]amino}ethyl)-2-chlorobenzamide

理论计算性质

JChem

• Acid pKa: 13.594516
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.43635502
• LogD (pH = 7.4): 1.2623469
• Log P: 2.3021567
• 摩尔折射率: 104.8325 cm^3
• 极化性: 35.537594 Å^3
• 极化表面积: 58.95 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: 2
• Log P: 1.78
• LOG S: -3.15
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 8