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

• ChemBase编号: 730840
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCCN1c2c(CC1)cccc2
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NCCN1CCc2c1cccc2)C
• InChI: InChI=1S/C18H24N4O/c1-3-6-15-13-17(21(2)20-15)18(23)19-10-12-22-11-9-14-7-4-5-8-16(14)22/h4-5,7-8,13H,3,6,9-12H2,1-2H3,(H,19,23)
• InChIKey: MLWMNCOQLOUNCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydroindol-1-yl)ethyl]-2-methyl-5-propylpyrazole-3-carboxamide
• 别名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 2
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.25

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.427037
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6141386
• LogD (pH = 7.4): 2.621457
• Log P: 2.6215513
• 摩尔折射率: 104.4606 cm^3
• 极化性: 34.473923 Å^3
• 极化表面积: 50.16 Å^2