N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 841683
• 分子式: C18H20N8O
• 平均质量: 364.4044
• 单一同位素质量: 364.1760073
• SMILES: c1(n2nnnc2)c(C(=O)NCc2c3[nH]c(c(c3cc(c2)C)C)CC)c[nH]n1
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)c1c[nH]nc1n1cnnn1)C
• InChI: InChI=1S/C18H20N8O/c1-4-15-11(3)13-6-10(2)5-12(16(13)22-15)7-19-18(27)14-8-20-23-17(14)26-9-21-24-25-26/h5-6,8-9,22H,4,7H2,1-3H3,(H,19,27)(H,20,23)
• InChIKey: MTZZPNIACNKSPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-3-(1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carboxamide
• 别名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-3-(1H-tetrazol-1-yl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.058276
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.5557725
• LogD (pH = 7.4): 2.5557802
• Log P: 2.5557897
• 摩尔折射率: 106.4241 cm^3
• 极化性: 38.411568 Å^3
• 极化表面积: 117.17 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: 5
• 质子供体: 3
• Log P: 2.17
• LOG S: -3.71
• 极化表面积: 117.17 Å^2
• 可自由旋转的化学键: 5