N-cyclopentyl-2-{[4-methyl-5-(piperidin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}butanamide

• ChemBase编号: 686535
• 分子式: C18H31N5OS
• 平均质量: 365.53664
• 单一同位素质量: 365.22493164
• SMILES: c1(n(c(nn1)CC1CCNCC1)C)SC(C(=O)NC1CCCC1)CC
• Canonical SMILES: CCC(C(=O)NC1CCCC1)Sc1nnc(n1C)CC1CCNCC1
• InChI: InChI=1S/C18H31N5OS/c1-3-15(17(24)20-14-6-4-5-7-14)25-18-22-21-16(23(18)2)12-13-8-10-19-11-9-13/h13-15,19H,3-12H2,1-2H3,(H,20,24)
• InChIKey: SEBLRBUBNSXOID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.179143
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3567761
• LogD (pH = 7.4): -0.89948124
• Log P: 1.8750829
• 摩尔折射率: 104.1875 cm^3
• 极化性: 39.924534 Å^3
• 极化表面积: 71.84 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: 2
• Log P: 0.96
• LOG S: -2.69
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 7