4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidine

• ChemBase编号: 630639
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: n1(c(nnc1C1CCN(Cc2nc(oc2)C)CC1)CN1CCCC1)C1CC1
• Canonical SMILES: Cc1occ(n1)CN1CCC(CC1)c1nnc(n1C1CC1)CN1CCCC1
• InChI: InChI=1S/C20H30N6O/c1-15-21-17(14-27-15)12-25-10-6-16(7-11-25)20-23-22-19(26(20)18-4-5-18)13-24-8-2-3-9-24/h14,16,18H,2-13H2,1H3
• InChIKey: QMTNGCJCHWCDMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidine
• IUPAC传统名: 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidine
• 别名: 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.6969573
• LogD (pH = 7.4): 0.1369244
• Log P: 0.4845171
• 摩尔折射率: 106.1551 cm^3
• 极化性: 40.09381 Å^3
• 极化表面积: 63.22 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: 6
• 质子供体: 0
• Log P: 0.28
• LOG S: -2.44
• 极化表面积: 63.22 Å^2
• 可自由旋转的化学键: 6