4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1,3-thiazole-4-carbonyl)piperidine

• ChemBase编号: 394736
• 分子式: C17H24N6OS
• 平均质量: 360.47706
• 单一同位素质量: 360.17323042
• SMILES: n1(c(nnc1C1CCN(C(=O)c2ncsc2)CC1)CN1CCCC1)C
• Canonical SMILES: O=C(c1ncsc1)N1CCC(CC1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C17H24N6OS/c1-21-15(10-22-6-2-3-7-22)19-20-16(21)13-4-8-23(9-5-13)17(24)14-11-25-12-18-14/h11-13H,2-10H2,1H3
• InChIKey: FNWFRYFBODBTOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1,3-thiazole-4-carbonyl)piperidine
• IUPAC传统名: 4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(1,3-thiazole-4-carbonyl)piperidine
• 别名: 4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1,3-thiazol-4-ylcarbonyl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2566006
• LogD (pH = 7.4): 0.12189443
• Log P: 0.27376333
• 摩尔折射率: 99.4815 cm^3
• 极化性: 36.774467 Å^3
• 极化表面积: 67.15 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: 0
• Log P: 0.2
• LOG S: -3.31
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4