1-({4-methyl-5-[1-(5-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)azepane

• ChemBase编号: 653799
• 分子式: C20H30N6OS
• 平均质量: 402.5568
• 单一同位素质量: 402.22018061
• SMILES: n1(c(nnc1C1CCN(C(=O)c2ncsc2C)CC1)CN1CCCCCC1)C
• Canonical SMILES: O=C(c1ncsc1C)N1CCC(CC1)c1nnc(n1C)CN1CCCCCC1
• InChI: InChI=1S/C20H30N6OS/c1-15-18(21-14-28-15)20(27)26-11-7-16(8-12-26)19-23-22-17(24(19)2)13-25-9-5-3-4-6-10-25/h14,16H,3-13H2,1-2H3
• InChIKey: MJIFXXKMBWLBDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({4-methyl-5-[1-(5-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)azepane
• IUPAC传统名: 1-({4-methyl-5-[1-(5-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)azepane
• 别名: 1-[(4-methyl-5-{1-[(5-methyl-1,3-thiazol-4-yl)carbonyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]azepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.057438087
• LogD (pH = 7.4): 1.5223994
• Log P: 1.8087615
• 摩尔折射率: 113.7398 cm^3
• 极化性: 42.198303 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.79
• LOG S: -3.66
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4