1-(4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-3-(1-methylcyclopropyl)propan-1-one

• ChemBase编号: 757008
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: n1(c(nnc1C1CCN(C(=O)CCC2(CC2)C)CC1)Cn1c(ncc1)C)C
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C)Cn1ccnc1C)CCC1(C)CC1
• InChI: InChI=1S/C20H30N6O/c1-15-21-10-13-26(15)14-17-22-23-19(24(17)3)16-5-11-25(12-6-16)18(27)4-7-20(2)8-9-20/h10,13,16H,4-9,11-12,14H2,1-3H3
• InChIKey: UYLYKPZWQVDWAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-3-(1-methylcyclopropyl)propan-1-one
• IUPAC传统名: 1-(4-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)-3-(1-methylcyclopropyl)propan-1-one
• 别名: 1-[3-(1-methylcyclopropyl)propanoyl]-4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.31158546
• LogD (pH = 7.4): 0.4712059
• Log P: 0.6935089
• 摩尔折射率: 105.8461 cm^3
• 极化性: 39.819584 Å^3
• 极化表面积: 68.84 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: 4
• 质子供体: 0
• Log P: 1.41
• LOG S: -3.1
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6