N-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-1-methyl-1H-1,2,3-benzotriazole-5-carboxamide

• ChemBase编号: 671830
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: n1nc2c(n1C)ccc(C(=O)NCC1CN(C(=O)C1)C1CC1)c2
• Canonical SMILES: O=C1CC(CN1C1CC1)CNC(=O)c1ccc2c(c1)nnn2C
• InChI: InChI=1S/C16H19N5O2/c1-20-14-5-2-11(7-13(14)18-19-20)16(23)17-8-10-6-15(22)21(9-10)12-3-4-12/h2,5,7,10,12H,3-4,6,8-9H2,1H3,(H,17,23)
• InChIKey: WODDRAAVFQURMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-1-methyl-1H-1,2,3-benzotriazole-5-carboxamide
• IUPAC传统名: N-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-1-methyl-1,2,3-benzotriazole-5-carboxamide
• 别名: N-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-1-methyl-1H-1,2,3-benzotriazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.53754
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.09733275
• LogD (pH = 7.4): 0.09733386
• Log P: 0.09733391
• 摩尔折射率: 95.6552 cm^3
• 极化性: 32.86273 Å^3
• 极化表面积: 80.12 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: 4
• 质子供体: 1
• Log P: -0.09
• LOG S: -2.72
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4