N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 570587
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: n1nc2c(n1CCCNC(=O)C1CN(C(=O)C1)Cc1ccncc1)cccc2
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccncc1)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C20H22N6O2/c27-19-12-16(14-25(19)13-15-6-9-21-10-7-15)20(28)22-8-3-11-26-18-5-2-1-4-17(18)23-24-26/h1-2,4-7,9-10,16H,3,8,11-14H2,(H,22,28)
• InChIKey: GHIYANLGWVZGDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[3-(1,2,3-benzotriazol-1-yl)propyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.324514
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.15003796
• LogD (pH = 7.4): 0.25802624
• Log P: 0.2596459
• 摩尔折射率: 114.5856 cm^3
• 极化性: 40.724205 Å^3
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.13
• LOG S: -1.86
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 7