N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 666483
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c1(c(nn(c1)CCC)C)C(=O)NCCN1c2c(CC1)cccc2
• Canonical SMILES: CCCn1nc(c(c1)C(=O)NCCN1CCc2c1cccc2)C
• InChI: InChI=1S/C18H24N4O/c1-3-10-22-13-16(14(2)20-22)18(23)19-9-12-21-11-8-15-6-4-5-7-17(15)21/h4-7,13H,3,8-12H2,1-2H3,(H,19,23)
• InChIKey: WBKWSCQCJWKRPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydroindol-1-yl)ethyl]-3-methyl-1-propylpyrazole-4-carboxamide
• 别名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.479937
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4283192
• LogD (pH = 7.4): 2.435681
• Log P: 2.435776
• 摩尔折射率: 104.6278 cm^3
• 极化性: 34.472706 Å^3
• 极化表面积: 50.16 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: 2
• 质子供体: 1
• Log P: 2.7
• LOG S: -3.78
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6