4-methyl-5-{3-[(4-propyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}-1,3-thiazol-2-amine

• ChemBase编号: 774822
• 分子式: C16H24N6OS
• 平均质量: 348.46636
• 单一同位素质量: 348.17323042
• SMILES: c1(C(=O)N2CC(Cn3nnc(c3)CCC)CCC2)c(nc(s1)N)C
• Canonical SMILES: CCCc1nnn(c1)CC1CCCN(C1)C(=O)c1sc(nc1C)N
• InChI: InChI=1S/C16H24N6OS/c1-3-5-13-10-22(20-19-13)9-12-6-4-7-21(8-12)15(23)14-11(2)18-16(17)24-14/h10,12H,3-9H2,1-2H3,(H2,17,18)
• InChIKey: ISFYHQIPWBHKIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-5-{3-[(4-propyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}-1,3-thiazol-2-amine
• IUPAC传统名: 4-methyl-5-{3-[(4-propyl-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}-1,3-thiazol-2-amine
• 别名: 4-methyl-5-({3-[(4-propyl-1H-1,2,3-triazol-1-yl)methyl]-1-piperidinyl}carbonyl)-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 15.825276
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6823128
• LogD (pH = 7.4): 1.6846339
• Log P: 1.6846635
• 摩尔折射率: 106.0075 cm^3
• 极化性: 35.205494 Å^3
• 极化表面积: 89.93 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: 1
• Log P: 1.11
• LOG S: -2.69
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 5