1-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-1-methyl-3-(1-propyl-1H-1,2,4-triazol-3-yl)urea

• ChemBase编号: 754273
• 分子式: C17H28N6O2
• 平均质量: 348.44322
• 单一同位素质量: 348.22737417
• SMILES: c1(ncn(n1)CCC)NC(=O)N(CC1CN(C(=O)C1)C1CCCC1)C
• Canonical SMILES: CCCn1cnc(n1)NC(=O)N(CC1CC(=O)N(C1)C1CCCC1)C
• InChI: InChI=1S/C17H28N6O2/c1-3-8-22-12-18-16(20-22)19-17(25)21(2)10-13-9-15(24)23(11-13)14-6-4-5-7-14/h12-14H,3-11H2,1-2H3,(H,19,20,25)
• InChIKey: VDPRRQIUTKBGLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-1-methyl-3-(1-propyl-1H-1,2,4-triazol-3-yl)urea
• IUPAC传统名: 1-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-1-methyl-3-(1-propyl-1,2,4-triazol-3-yl)urea
• 别名: N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-N-methyl-N'-(1-propyl-1H-1,2,4-triazol-3-yl)urea

理论计算性质

JChem

• Acid pKa: 11.649472
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1114156
• LogD (pH = 7.4): 1.111393
• Log P: 1.1114162
• 摩尔折射率: 108.2952 cm^3
• 极化性: 35.94209 Å^3
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.53
• LOG S: -2.19
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 6