4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1,3-thiazol-2-yl)piperidine

• ChemBase编号: 818183
• 分子式: C17H21N7S
• 平均质量: 355.46054
• 单一同位素质量: 355.15791471
• SMILES: n1(c(nnc1C1CCN(c2nccs2)CC1)Cn1cncc1)C1CC1
• Canonical SMILES: c1csc(n1)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncc1
• InChI: InChI=1S/C17H21N7S/c1-2-14(1)24-15(11-22-9-5-18-12-22)20-21-16(24)13-3-7-23(8-4-13)17-19-6-10-25-17/h5-6,9-10,12-14H,1-4,7-8,11H2
• InChIKey: IRPDEOXVEKTUQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1,3-thiazol-2-yl)piperidine
• IUPAC传统名: 4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(1,3-thiazol-2-yl)piperidine
• 别名: 4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1,3-thiazol-2-yl)piperidine

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.80231434
• LogD (pH = 7.4): 1.2695234
• Log P: 1.3302639
• 摩尔折射率: 98.4752 cm^3
• 极化性: 36.09697 Å^3
• 极化表面积: 64.66 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: -0.09
• LOG S: -3.02
• 极化表面积: 64.66 Å^2