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

• ChemBase编号: 755755
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: c1(n[nH]c(c1)Cn1ccc2c1cccc2)C(=O)N(Cc1n(ccn1)C)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)Cn1ccc2c1cccc2)Cc1nccn1C
• InChI: InChI=1S/C19H20N6O/c1-23-10-8-20-18(23)13-24(2)19(26)16-11-15(21-22-16)12-25-9-7-14-5-3-4-6-17(14)25/h3-11H,12-13H2,1-2H3,(H,21,22)
• InChIKey: WTLHQGKZCVGFBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.554981
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2822771
• LogD (pH = 7.4): 1.8104048
• Log P: 1.8310305
• 摩尔折射率: 100.5096 cm^3
• 极化性: 38.382523 Å^3
• 极化表面积: 71.74 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: 1
• Log P: 0.16
• LOG S: -3.19
• 极化表面积: 71.74 Å^2
• 可自由旋转的化学键: 5