N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-5-(1H-indol-1-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 509386
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: c1(n[nH]c(c1)Cn1ccc2c1cccc2)C(=O)NCCc1nc(nc(c1)O)C
• Canonical SMILES: Oc1cc(CCNC(=O)c2n[nH]c(c2)Cn2ccc3c2cccc3)nc(n1)C
• InChI: InChI=1S/C20H20N6O2/c1-13-22-15(11-19(27)23-13)6-8-21-20(28)17-10-16(24-25-17)12-26-9-7-14-4-2-3-5-18(14)26/h2-5,7,9-11H,6,8,12H2,1H3,(H,21,28)(H,24,25)(H,22,23,27)
• InChIKey: IVLXOSPAYVXVQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-5-(1H-indol-1-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-5-(indol-1-ylmethyl)-1H-pyrazole-3-carboxamide
• 别名: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-5-(1H-indol-1-ylmethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.697649
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.6408617
• LogD (pH = 7.4): 2.620409
• Log P: 2.6411457
• 摩尔折射率: 106.1947 cm^3
• 极化性: 40.391197 Å^3
• 极化表面积: 108.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.59
• LOG S: -2.75
• 极化表面积: 108.72 Å^2
• 可自由旋转的化学键: 6