1-{[3-cyclopropyl-1-(2,3-dihydro-1H-inden-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-N,N-dimethylpyrrolidin-3-amine

• ChemBase编号: 549305
• 分子式: C21H29N5
• 平均质量: 351.48846
• 单一同位素质量: 351.24229595
• SMILES: n1(c(nc(n1)C1CC1)CN1CC(CC1)N(C)C)c1c2c(ccc1)CCC2
• Canonical SMILES: CN(C1CCN(C1)Cc1nc(nn1c1cccc2c1CCC2)C1CC1)C
• InChI: InChI=1S/C21H29N5/c1-24(2)17-11-12-25(13-17)14-20-22-21(16-9-10-16)23-26(20)19-8-4-6-15-5-3-7-18(15)19/h4,6,8,16-17H,3,5,7,9-14H2,1-2H3
• InChIKey: MJJDYYWPXQXVMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-cyclopropyl-1-(2,3-dihydro-1H-inden-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-N,N-dimethylpyrrolidin-3-amine
• IUPAC传统名: 1-{[5-cyclopropyl-2-(2,3-dihydro-1H-inden-4-yl)-1,2,4-triazol-3-yl]methyl}-N,N-dimethylpyrrolidin-3-amine
• 别名: 1-{[3-cyclopropyl-1-(2,3-dihydro-1H-inden-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-N,N-dimethylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.08540327
• LogD (pH = 7.4): 1.5064068
• Log P: 3.5608222
• 摩尔折射率: 106.954 cm^3
• 极化性: 41.110428 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.99
• LOG S: -3.31
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5