N-{4,5-dimethyl-3-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]thiophen-2-yl}-2-methylpropanamide

• ChemBase编号: 737714
• 分子式: C19H27N5O2S
• 平均质量: 389.51498
• 单一同位素质量: 389.18854613
• SMILES: c1(c(sc(c1C)C)NC(=O)C(C)C)C(=O)N1CCC(c2n(cnn2)C)CC1
• Canonical SMILES: O=C(C(C)C)Nc1sc(c(c1C(=O)N1CCC(CC1)c1nncn1C)C)C
• InChI: InChI=1S/C19H27N5O2S/c1-11(2)17(25)21-18-15(12(3)13(4)27-18)19(26)24-8-6-14(7-9-24)16-22-20-10-23(16)5/h10-11,14H,6-9H2,1-5H3,(H,21,25)
• InChIKey: REYQVDQJTYADBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4,5-dimethyl-3-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]thiophen-2-yl}-2-methylpropanamide
• IUPAC传统名: N-{4,5-dimethyl-3-[4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]thiophen-2-yl}-2-methylpropanamide
• 别名: N-(4,5-dimethyl-3-{[4-(4-methyl-4H-1,2,4-triazol-3-yl)-1-piperidinyl]carbonyl}-2-thienyl)-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 10.414245
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0455449
• LogD (pH = 7.4): 3.045311
• Log P: 3.0457122
• 摩尔折射率: 109.662 cm^3
• 极化性: 39.743214 Å^3
• 极化表面积: 80.12 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: 1
• Log P: 0.9
• LOG S: -5.71
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 3