N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-5-(1H-indol-1-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 699494
• 分子式: C22H20N6O
• 平均质量: 384.4338
• 单一同位素质量: 384.16985929
• SMILES: c1(n[nH]c(c1)Cn1ccc2c1cccc2)C(=O)NCCc1nc2c([nH]1)cccc2
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1ccc2c1cccc2)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H20N6O/c29-22(23-11-9-21-24-17-6-2-3-7-18(17)25-21)19-13-16(26-27-19)14-28-12-10-15-5-1-4-8-20(15)28/h1-8,10,12-13H,9,11,14H2,(H,23,29)(H,24,25)(H,26,27)
• InChIKey: ZRQGMMVTGOCMLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-5-(1H-indol-1-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-5-(indol-1-ylmethyl)-1H-pyrazole-3-carboxamide
• 别名: N-[2-(1H-benzimidazol-2-yl)ethyl]-5-(1H-indol-1-ylmethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.697349
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.7985454
• LogD (pH = 7.4): 3.0009289
• Log P: 3.0254192
• 摩尔折射率: 111.3713 cm^3
• 极化性: 44.15646 Å^3
• 极化表面积: 91.39 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: 3
• 质子供体: 3
• Log P: 2.05
• LOG S: -4.86
• 极化表面积: 91.39 Å^2
• 可自由旋转的化学键: 6