({4-cyclopropyl-5-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

• ChemBase编号: 338516
• 分子式: C18H31N5S2
• 平均质量: 381.60224
• 单一同位素质量: 381.20208802
• SMILES: n1(c(nnc1C1CCN(C2CSCCSC2)CC1)CN(C)C)C1CC1
• Canonical SMILES: CN(Cc1nnc(n1C1CC1)C1CCN(CC1)C1CSCCSC1)C
• InChI: InChI=1S/C18H31N5S2/c1-21(2)11-17-19-20-18(23(17)15-3-4-15)14-5-7-22(8-6-14)16-12-24-9-10-25-13-16/h14-16H,3-13H2,1-2H3
• InChIKey: PAZLRSSKBJCSKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-cyclopropyl-5-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({4-cyclopropyl-5-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: ({4-cyclopropyl-5-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.0365293
• LogD (pH = 7.4): -0.3704807
• Log P: 1.1614281
• 摩尔折射率: 111.733 cm^3
• 极化性: 42.557423 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.25
• LOG S: -2.04
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5