1-{4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-3-methoxy-2,2-dimethylpropan-1-one

• ChemBase编号: 532225
• 分子式: C20H30N6O2
• 平均质量: 386.4912
• 单一同位素质量: 386.24302423
• SMILES: n1(c(nnc1C1CCN(C(=O)C(COC)(C)C)CC1)Cn1cncc1)C1CC1
• Canonical SMILES: COCC(C(=O)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncc1)(C)C
• InChI: InChI=1S/C20H30N6O2/c1-20(2,13-28-3)19(27)25-9-6-15(7-10-25)18-23-22-17(26(18)16-4-5-16)12-24-11-8-21-14-24/h8,11,14-16H,4-7,9-10,12-13H2,1-3H3
• InChIKey: XCZHYTSYNQNHMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-3-methoxy-2,2-dimethylpropan-1-one
• IUPAC传统名: 1-{4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-3-methoxy-2,2-dimethylpropan-1-one
• 别名: 4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(3-methoxy-2,2-dimethylpropanoyl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.04056818
• LogD (pH = 7.4): 0.42417812
• Log P: 0.484887
• 摩尔折射率: 107.7945 cm^3
• 极化性: 40.608887 Å^3
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.04
• LOG S: -3.36
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 7