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

• ChemBase编号: 631597
• 分子式: C17H26N4OS
• 平均质量: 334.47954
• 单一同位素质量: 334.18273247
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN(C1CCCC1)C(CC)C
• Canonical SMILES: CCC(N(C1CCCC1)Cc1ccc(o1)Sc1nncn1C)C
• InChI: InChI=1S/C17H26N4OS/c1-4-13(2)21(14-7-5-6-8-14)11-15-9-10-16(22-15)23-17-19-18-12-20(17)3/h9-10,12-14H,4-8,11H2,1-3H3
• InChIKey: ZNJGNVZYNGOYQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.29718962
• LogD (pH = 7.4): 1.3774945
• Log P: 3.7325413
• 摩尔折射率: 96.5746 cm^3
• 极化性: 36.764355 Å^3
• 极化表面积: 47.09 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: 3.23
• LOG S: -3.39
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 7