5-{1-[(6-chloro-2H-chromen-3-yl)methyl]pyrrolidin-2-yl}-3-methyl-1H-1,2,4-triazole

• ChemBase编号: 666277
• 分子式: C17H19ClN4O
• 平均质量: 330.81196
• 单一同位素质量: 330.12473893
• SMILES: c1(nc(n[nH]1)C)C1N(CC2=Cc3c(OC2)ccc(c3)Cl)CCC1
• Canonical SMILES: Clc1ccc2c(c1)C=C(CO2)CN1CCCC1c1[nH]nc(n1)C
• InChI: InChI=1S/C17H19ClN4O/c1-11-19-17(21-20-11)15-3-2-6-22(15)9-12-7-13-8-14(18)4-5-16(13)23-10-12/h4-5,7-8,15H,2-3,6,9-10H2,1H3,(H,19,20,21)
• InChIKey: VISGZRPKUHKXLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(6-chloro-2H-chromen-3-yl)methyl]pyrrolidin-2-yl}-3-methyl-1H-1,2,4-triazole
• IUPAC传统名: 3-{1-[(6-chloro-2H-chromen-3-yl)methyl]pyrrolidin-2-yl}-5-methyl-2H-1,2,4-triazole
• 别名: 5-{1-[(6-chloro-2H-chromen-3-yl)methyl]pyrrolidin-2-yl}-3-methyl-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 8.363277
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0989807
• LogD (pH = 7.4): 3.0017676
• Log P: 2.9665012
• 摩尔折射率: 92.6945 cm^3
• 极化性: 34.783306 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.81
• LOG S: -3.0
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 3