N-[2-(3-chlorophenyl)ethyl]-2-{methyl[(5-methyl-1H-pyrazol-3-yl)methyl]amino}acetamide

• ChemBase编号: 738878
• 分子式: C16H21ClN4O
• 平均质量: 320.81714
• 单一同位素质量: 320.14038899
• SMILES: n1c(cc([nH]1)C)CN(CC(=O)NCCc1cc(Cl)ccc1)C
• Canonical SMILES: O=C(CN(Cc1n[nH]c(c1)C)C)NCCc1cccc(c1)Cl
• InChI: InChI=1S/C16H21ClN4O/c1-12-8-15(20-19-12)10-21(2)11-16(22)18-7-6-13-4-3-5-14(17)9-13/h3-5,8-9H,6-7,10-11H2,1-2H3,(H,18,22)(H,19,20)
• InChIKey: IMSYBMHCROQGTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-chlorophenyl)ethyl]-2-{methyl[(5-methyl-1H-pyrazol-3-yl)methyl]amino}acetamide
• IUPAC传统名: N-[2-(3-chlorophenyl)ethyl]-2-{methyl[(5-methyl-1H-pyrazol-3-yl)methyl]amino}acetamide
• 别名: N-[2-(3-chlorophenyl)ethyl]-2-{methyl[(5-methyl-1H-pyrazol-3-yl)methyl]amino}acetamide

理论计算性质

JChem

• Acid pKa: 14.2867565
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5912085
• LogD (pH = 7.4): 2.0029101
• Log P: 2.0117555
• 摩尔折射率: 89.8915 cm^3
• 极化性: 34.14101 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 2.35
• LOG S: -3.55
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7