N-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-N-(pyridin-3-ylmethyl)cycloheptanamine

• ChemBase编号: 632866
• 分子式: C21H27N5OS
• 平均质量: 397.53698
• 单一同位素质量: 397.19363151
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN(Cc1cnccc1)C1CCCCCC1
• Canonical SMILES: Cn1cnnc1Sc1ccc(o1)CN(C1CCCCCC1)Cc1cccnc1
• InChI: InChI=1S/C21H27N5OS/c1-25-16-23-24-21(25)28-20-11-10-19(27-20)15-26(14-17-7-6-12-22-13-17)18-8-4-2-3-5-9-18/h6-7,10-13,16,18H,2-5,8-9,14-15H2,1H3
• InChIKey: XNVQDRQFFNSMNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-N-(pyridin-3-ylmethyl)cycloheptanamine
• IUPAC传统名: N-({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-N-(pyridin-3-ylmethyl)cycloheptanamine
• 别名: N-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)-N-(pyridin-3-ylmethyl)cycloheptanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8917453
• LogD (pH = 7.4): 2.627719
• Log P: 3.832574
• 摩尔折射率: 114.5409 cm^3
• 极化性: 43.61474 Å^3
• 极化表面积: 59.98 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: 3.25
• LOG S: -2.56
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 7