N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carboxamide

• ChemBase编号: 532755
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: c1(c2n(nc1)ccn2C)C(=O)NCCN1c2c(CC1)cccc2
• Canonical SMILES: O=C(c1cnn2c1n(C)cc2)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C17H19N5O/c1-20-10-11-22-17(20)14(12-19-22)16(23)18-7-9-21-8-6-13-4-2-3-5-15(13)21/h2-5,10-12H,6-9H2,1H3,(H,18,23)
• InChIKey: PBGPVSVDZCRODW-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-1H-pyrazolo[1,5-a]imidazole-7-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydroindol-1-yl)ethyl]-1-methylpyrazolo[1,5-a]imidazole-7-carboxamide
• 别名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-1-methyl-1H-imidazo[1,2-b]pyrazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.240338
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1019902
• LogD (pH = 7.4): 2.109218
• Log P: 2.1093113
• 摩尔折射率: 100.4536 cm^3
• 极化性: 32.885105 Å^3
• 极化表面积: 54.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.51
• 极化表面积: 54.57 Å^2
• 可自由旋转的化学键: 4