({4-ethyl-5-[1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

• ChemBase编号: 701334
• 分子式: C21H31N7
• 平均质量: 381.51774
• 单一同位素质量: 381.26409403
• SMILES: c1(nc(n2c1cccc2)C)CN1CCC(c2n(c(nn2)CN(C)C)CC)CC1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1nc(n2c1cccc2)C)CN(C)C
• InChI: InChI=1S/C21H31N7/c1-5-27-20(15-25(3)4)23-24-21(27)17-9-12-26(13-10-17)14-18-19-8-6-7-11-28(19)16(2)22-18/h6-8,11,17H,5,9-10,12-15H2,1-4H3
• InChIKey: HSVJIDFCHVTNNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-ethyl-5-[1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({4-ethyl-5-[1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: 1-(4-ethyl-5-{1-[(3-methylimidazo[1,5-a]pyridin-1-yl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.660721
• LogD (pH = 7.4): -0.29133487
• Log P: 0.46623152
• 摩尔折射率: 115.7208 cm^3
• 极化性: 43.6735 Å^3
• 极化表面积: 54.49 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: 5
• 质子供体: 0
• Log P: 1.32
• LOG S: -2.1
• 极化表面积: 54.49 Å^2
• 可自由旋转的化学键: 6