2-[(5-amino-4-phenyl-1H-pyrazol-3-yl)formamido]-N-(2-methylphenyl)acetamide

• ChemBase编号: 597042
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: c1(c(c([nH]n1)N)c1ccccc1)C(=O)NCC(=O)Nc1c(C)cccc1
• Canonical SMILES: O=C(Nc1ccccc1C)CNC(=O)c1n[nH]c(c1c1ccccc1)N
• InChI: InChI=1S/C19H19N5O2/c1-12-7-5-6-10-14(12)22-15(25)11-21-19(26)17-16(18(20)24-23-17)13-8-3-2-4-9-13/h2-10H,11H2,1H3,(H,21,26)(H,22,25)(H3,20,23,24)
• InChIKey: OPZIXABZCHHUBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-amino-4-phenyl-1H-pyrazol-3-yl)formamido]-N-(2-methylphenyl)acetamide
• IUPAC传统名: 2-[(5-amino-4-phenyl-1H-pyrazol-3-yl)formamido]-N-(2-methylphenyl)acetamide
• 别名: 5-amino-N-{2-[(2-methylphenyl)amino]-2-oxoethyl}-4-phenyl-1H-pyrazole-3-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 11.34205
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 2.0708466
• LogD (pH = 7.4): 2.0708444
• Log P: 2.0708935
• 摩尔折射率: 101.8415 cm^3
• 极化性: 38.300476 Å^3
• 极化表面积: 112.9 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: 1.24
• LOG S: -2.81
• 极化表面积: 112.9 Å^2
• 可自由旋转的化学键: 5