1-propyl-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 764640
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(n(ncc1)CCC)C(=O)NCc1cc2c3c([nH]c2cc1)CCCC3
• Canonical SMILES: CCCn1nccc1C(=O)NCc1ccc2c(c1)c1CCCCc1[nH]2
• InChI: InChI=1S/C20H24N4O/c1-2-11-24-19(9-10-22-24)20(25)21-13-14-7-8-18-16(12-14)15-5-3-4-6-17(15)23-18/h7-10,12,23H,2-6,11,13H2,1H3,(H,21,25)
• InChIKey: IDDFHUULMHVWBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-propyl-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-propyl-N-(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethyl)pyrazole-3-carboxamide
• 别名: 1-propyl-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.3832035
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.3143222
• LogD (pH = 7.4): 3.3143365
• Log P: 3.3143368
• 摩尔折射率: 111.2994 cm^3
• 极化性: 38.541687 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: 3.37
• LOG S: -4.53
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 5