[2-(2,3-dihydro-1H-indol-1-yl)ethyl][1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]amine

• ChemBase编号: 583755
• 分子式: C18H26N4
• 平均质量: 298.42584
• 单一同位素质量: 298.21574685
• SMILES: n1(nc(cc1C)C)CC(NCCN1c2c(CC1)cccc2)C
• Canonical SMILES: CC(Cn1nc(cc1C)C)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C18H26N4/c1-14-12-16(3)22(20-14)13-15(2)19-9-11-21-10-8-17-6-4-5-7-18(17)21/h4-7,12,15,19H,8-11,13H2,1-3H3
• InChIKey: YVYYDQNCMFBNCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(2,3-dihydro-1H-indol-1-yl)ethyl][1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]amine
• IUPAC传统名: [2-(2,3-dihydroindol-1-yl)ethyl][1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]amine
• 别名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.44337973
• LogD (pH = 7.4): 0.6403397
• Log P: 2.7338622
• 摩尔折射率: 103.673 cm^3
• 极化性: 34.938656 Å^3
• 极化表面积: 33.09 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: 3.4
• LOG S: -3.27
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 6