N-{1-[(3-chlorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}pyrazine-2-carboxamide

• ChemBase编号: 608197
• 分子式: C16H14ClN5O
• 平均质量: 327.76826
• 单一同位素质量: 327.08868777
• SMILES: c1(n(ncc1C)Cc1cc(Cl)ccc1)NC(=O)c1nccnc1
• Canonical SMILES: Clc1cccc(c1)Cn1ncc(c1NC(=O)c1cnccn1)C
• InChI: InChI=1S/C16H14ClN5O/c1-11-8-20-22(10-12-3-2-4-13(17)7-12)15(11)21-16(23)14-9-18-5-6-19-14/h2-9H,10H2,1H3,(H,21,23)
• InChIKey: NSQVKPNXVNAIAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-chlorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}pyrazine-2-carboxamide
• IUPAC传统名: N-{2-[(3-chlorophenyl)methyl]-4-methylpyrazol-3-yl}pyrazine-2-carboxamide
• 别名: N-[1-(3-chlorobenzyl)-4-methyl-1H-pyrazol-5-yl]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.874726
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3746712
• LogD (pH = 7.4): 2.3747118
• Log P: 2.3747263
• 摩尔折射率: 99.521 cm^3
• 极化性: 32.975143 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.07
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4