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

• ChemBase编号: 570440
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N(CCn1c(cc2c1cccc2)C)C
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N(CCn1c(C)cc2c1cccc2)C)C)C
• InChI: InChI=1S/C21H28N4O/c1-15(2)12-18-14-20(24(5)22-18)21(26)23(4)10-11-25-16(3)13-17-8-6-7-9-19(17)25/h6-9,13-15H,10-12H2,1-5H3
• InChIKey: SHNPXVHWKSRGPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-[2-(2-methyl-1H-indol-1-yl)ethyl]-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N,2-dimethyl-N-[2-(2-methylindol-1-yl)ethyl]-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: 3-isobutyl-N,1-dimethyl-N-[2-(2-methyl-1H-indol-1-yl)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5062284
• LogD (pH = 7.4): 3.5063124
• Log P: 3.5063136
• 摩尔折射率: 117.3006 cm^3
• 极化性: 41.123524 Å^3
• 极化表面积: 43.06 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: 0
• Log P: 2.99
• LOG S: -4.32
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 6