3-(1H-1,2,3-benzotriazol-1-yl)-N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide

• ChemBase编号: 390196
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1nc2c(n1CCC(=O)N(CC1CN(c3ccccc3)CC1)C)cccc2
• Canonical SMILES: CN(C(=O)CCn1nnc2c1cccc2)CC1CCN(C1)c1ccccc1
• InChI: InChI=1S/C21H25N5O/c1-24(15-17-11-13-25(16-17)18-7-3-2-4-8-18)21(27)12-14-26-20-10-6-5-9-19(20)22-23-26/h2-10,17H,11-16H2,1H3
• InChIKey: AMTWSLNWSUNQPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-1,2,3-benzotriazol-1-yl)-N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide
• IUPAC传统名: 3-(1,2,3-benzotriazol-1-yl)-N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide
• 别名: 3-(1H-1,2,3-benzotriazol-1-yl)-N-methyl-N-[(1-phenyl-3-pyrrolidinyl)methyl]propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6043568
• LogD (pH = 7.4): 2.7536016
• Log P: 2.755879
• 摩尔折射率: 117.7415 cm^3
• 极化性: 41.569717 Å^3
• 极化表面积: 54.26 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: 3
• 质子供体: 0
• Log P: 2.41
• LOG S: -3.91
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6