4-({[5-(3-chlorophenyl)-1,2,4-triazin-3-yl]amino}methyl)-1-cyclopropylpyrrolidin-2-one

• ChemBase编号: 721107
• 分子式: C17H18ClN5O
• 平均质量: 343.81072
• 单一同位素质量: 343.1199879
• SMILES: N1(C(=O)CC(C1)CNc1nc(c2cc(Cl)ccc2)cnn1)C1CC1
• Canonical SMILES: Clc1cccc(c1)c1cnnc(n1)NCC1CC(=O)N(C1)C1CC1
• InChI: InChI=1S/C17H18ClN5O/c18-13-3-1-2-12(7-13)15-9-20-22-17(21-15)19-8-11-6-16(24)23(10-11)14-4-5-14/h1-3,7,9,11,14H,4-6,8,10H2,(H,19,21,22)
• InChIKey: FWGGOKGRJVGWJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[5-(3-chlorophenyl)-1,2,4-triazin-3-yl]amino}methyl)-1-cyclopropylpyrrolidin-2-one
• IUPAC传统名: 4-({[5-(3-chlorophenyl)-1,2,4-triazin-3-yl]amino}methyl)-1-cyclopropylpyrrolidin-2-one
• 别名: 4-({[5-(3-chlorophenyl)-1,2,4-triazin-3-yl]amino}methyl)-1-cyclopropyl-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 13.74974
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4565957
• LogD (pH = 7.4): 1.4567077
• Log P: 1.4567094
• 摩尔折射率: 94.7004 cm^3
• 极化性: 36.102448 Å^3
• 极化表面积: 71.01 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: 1.48
• LOG S: -4.0
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5