5-(1H-indol-1-ylmethyl)-N-methyl-N-[1-(pyridin-4-yl)ethyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 527761
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: c1(C(=O)N(C(c2ccncc2)C)C)n[nH]c(c1)Cn1ccc2c1cccc2
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)Cn1ccc2c1cccc2)C(c1ccncc1)C
• InChI: InChI=1S/C21H21N5O/c1-15(16-7-10-22-11-8-16)25(2)21(27)19-13-18(23-24-19)14-26-12-9-17-5-3-4-6-20(17)26/h3-13,15H,14H2,1-2H3,(H,23,24)
• InChIKey: BOCHRXRXSXRVJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-indol-1-ylmethyl)-N-methyl-N-[1-(pyridin-4-yl)ethyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(indol-1-ylmethyl)-N-methyl-N-[1-(pyridin-4-yl)ethyl]-1H-pyrazole-3-carboxamide
• 别名: 5-(1H-indol-1-ylmethyl)-N-methyl-N-(1-pyridin-4-ylethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.550973
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.743302
• LogD (pH = 7.4): 2.8469827
• Log P: 2.8515606
• 摩尔折射率: 105.593 cm^3
• 极化性: 40.76125 Å^3
• 极化表面积: 66.81 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: 0.99
• LOG S: -1.37
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5