(1S,4R)-2-{[1-(2-chlorophenyl)-3-cyclopropyl-1H-1,2,4-triazol-5-yl]methyl}-2-azabicyclo[2.2.1]heptane

• ChemBase编号: 571170
• 分子式: C18H21ClN4
• 平均质量: 328.83914
• 单一同位素质量: 328.14547437
• SMILES: n1(c(nc(n1)C1CC1)CN1[C@@H]2C[C@H](C1)CC2)c1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1n1nc(nc1CN1C[C@H]2C[C@@H]1CC2)C1CC1
• InChI: InChI=1S/C18H21ClN4/c19-15-3-1-2-4-16(15)23-17(20-18(21-23)13-6-7-13)11-22-10-12-5-8-14(22)9-12/h1-4,12-14H,5-11H2/t12-,14+/m1/s1
• InChIKey: UKCSOFUDKHYOLO-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4R)-2-{[1-(2-chlorophenyl)-3-cyclopropyl-1H-1,2,4-triazol-5-yl]methyl}-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4R)-2-{[2-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]methyl}-2-azabicyclo[2.2.1]heptane
• 别名: (1S*,4R*)-2-{[1-(2-chlorophenyl)-3-cyclopropyl-1H-1,2,4-triazol-5-yl]methyl}-2-azabicyclo[2.2.1]heptane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8581946
• LogD (pH = 7.4): 3.920591
• Log P: 3.983488
• 摩尔折射率: 92.8441 cm^3
• 极化性: 36.072517 Å^3
• 极化表面积: 33.95 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: 3
• 质子供体: 0
• Log P: 3.92
• LOG S: -3.94
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4