5-(1H-indol-1-ylmethyl)-N-[(5-methylpyrazin-2-yl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 695633
• 分子式: C19H18N6O
• 平均质量: 346.38582
• 单一同位素质量: 346.15420923
• SMILES: c1(n[nH]c(c1)Cn1ccc2c1cccc2)C(=O)NCc1ncc(nc1)C
• Canonical SMILES: Cc1cnc(cn1)CNC(=O)c1n[nH]c(c1)Cn1ccc2c1cccc2
• InChI: InChI=1S/C19H18N6O/c1-13-9-21-16(10-20-13)11-22-19(26)17-8-15(23-24-17)12-25-7-6-14-4-2-3-5-18(14)25/h2-10H,11-12H2,1H3,(H,22,26)(H,23,24)
• InChIKey: NEUWOZVCTIGQNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-indol-1-ylmethyl)-N-[(5-methylpyrazin-2-yl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(indol-1-ylmethyl)-N-[(5-methylpyrazin-2-yl)methyl]-1H-pyrazole-3-carboxamide
• 别名: 5-(1H-indol-1-ylmethyl)-N-[(5-methyl-2-pyrazinyl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.667962
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.206173
• LogD (pH = 7.4): 1.184229
• Log P: 1.2064791
• 摩尔折射率: 98.1899 cm^3
• 极化性: 37.937405 Å^3
• 极化表面积: 88.49 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: 5
• 质子供体: 2
• Log P: 2.06
• LOG S: -5.83
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5