N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 502730
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)NCc1cc2c(c([nH]c2cc1)C)C
• Canonical SMILES: CCn1nc(cc1C(=O)NCc1ccc2c(c1)c(C)c([nH]2)C)C(C)C
• InChI: InChI=1S/C20H26N4O/c1-6-24-19(10-18(23-24)12(2)3)20(25)21-11-15-7-8-17-16(9-15)13(4)14(5)22-17/h7-10,12,22H,6,11H2,1-5H3,(H,21,25)
• InChIKey: BEYNGNQFBSAOIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-2-ethyl-5-isopropylpyrazole-3-carboxamide
• 别名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-1-ethyl-3-isopropyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.371498
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.66327
• LogD (pH = 7.4): 3.6633406
• Log P: 3.6633415
• 摩尔折射率: 113.2455 cm^3
• 极化性: 39.19494 Å^3
• 极化表面积: 62.71 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: 2
• 质子供体: 2
• Log P: 3.41
• LOG S: -4.58
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 5