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

• ChemBase编号: 620266
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: n1(c(nnc1C1CCN(C(=O)CCC2(CC2)C)CC1)Cn1cncc1)C1CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncc1)CCC1(C)CC1
• InChI: InChI=1S/C21H30N6O/c1-21(8-9-21)7-4-19(28)26-11-5-16(6-12-26)20-24-23-18(27(20)17-2-3-17)14-25-13-10-22-15-25/h10,13,15-17H,2-9,11-12,14H2,1H3
• InChIKey: FMQJVBIFHUDGDF-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-(1-methylcyclopropyl)propan-1-one
• IUPAC传统名: 1-{4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-3-(1-methylcyclopropyl)propan-1-one
• 别名: 4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[3-(1-methylcyclopropyl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.51055324
• LogD (pH = 7.4): 0.97529984
• Log P: 1.0360087
• 摩尔折射率: 108.6166 cm^3
• 极化性: 41.010284 Å^3
• 极化表面积: 68.84 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: 4
• 质子供体: 0
• Log P: 1.3
• LOG S: -3.1
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 7