N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-1-phenyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 695772
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)NCCN1CC(c2c(C)cccc2)CC1
• Canonical SMILES: O=C(c1nnn(c1)c1ccccc1)NCCN1CCC(C1)c1ccccc1C
• InChI: InChI=1S/C22H25N5O/c1-17-7-5-6-10-20(17)18-11-13-26(15-18)14-12-23-22(28)21-16-27(25-24-21)19-8-3-2-4-9-19/h2-10,16,18H,11-15H2,1H3,(H,23,28)
• InChIKey: LWNBGUUWUIAWHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-1-phenyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-1-phenyl-1,2,3-triazole-4-carboxamide
• 别名: N-{2-[3-(2-methylphenyl)-1-pyrrolidinyl]ethyl}-1-phenyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.622441
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8857137
• LogD (pH = 7.4): 2.6588492
• Log P: 3.5749953
• 摩尔折射率: 111.5477 cm^3
• 极化性: 42.504616 Å^3
• 极化表面积: 63.05 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: 2.56
• LOG S: -4.12
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6