2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide

• ChemBase编号: 726300
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: c1(c([nH]nc1C)C)C(C(=O)NCCc1c[nH]c2c1cccc2)N
• Canonical SMILES: O=C(C(c1c(C)n[nH]c1C)N)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C17H21N5O/c1-10-15(11(2)22-21-10)16(18)17(23)19-8-7-12-9-20-14-6-4-3-5-13(12)14/h3-6,9,16,20H,7-8,18H2,1-2H3,(H,19,23)(H,21,22)
• InChIKey: YWZSEJDLZAGHNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide
• 别名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.788724
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): -0.90816736
• LogD (pH = 7.4): 0.6597311
• Log P: 0.9526991
• 摩尔折射率: 90.9629 cm^3
• 极化性: 35.55948 Å^3
• 极化表面积: 99.59 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: 4
• Log P: 1.09
• LOG S: -2.4
• 极化表面积: 99.59 Å^2
• 可自由旋转的化学键: 5