3-[2-(4-{1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}piperidin-1-yl)-2-oxoethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 674518
• 分子式: C20H26ClN5O2
• 平均质量: 403.90574
• 单一同位素质量: 403.17750278
• SMILES: [nH]1c(n[nH]c1=O)CC(=O)N1CCC(C2CN(Cc3ccc(Cl)cc3)CC2)CC1
• Canonical SMILES: Clc1ccc(cc1)CN1CCC(C1)C1CCN(CC1)C(=O)Cc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C20H26ClN5O2/c21-17-3-1-14(2-4-17)12-25-8-5-16(13-25)15-6-9-26(10-7-15)19(27)11-18-22-20(28)24-23-18/h1-4,15-16H,5-13H2,(H2,22,23,24,28)
• InChIKey: CDPWCPFOJKPIRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-{1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}piperidin-1-yl)-2-oxoethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-[2-(4-{1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}piperidin-1-yl)-2-oxoethyl]-2,4-dihydro-1,2,4-triazol-3-one
• 别名: 5-(2-{4-[1-(4-chlorobenzyl)-3-pyrrolidinyl]-1-piperidinyl}-2-oxoethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 8.358272
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1376796
• LogD (pH = 7.4): 0.43914708
• Log P: 1.2290933
• 摩尔折射率: 108.2298 cm^3
• 极化性: 41.627464 Å^3
• 极化表面积: 77.04 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: 2
• Log P: 3.44
• LOG S: -4.3
• 极化表面积: 85.09 Å^2
• 可自由旋转的化学键: 5