N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-2-(1H-1,2,4-triazol-3-yl)benzamide

• ChemBase编号: 693534
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c1(nc[nH]n1)c1c(C(=O)NCCN2CC(c3c(C)cccc3)CC2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1nc[nH]n1)NCCN1CCC(C1)c1ccccc1C
• InChI: InChI=1S/C22H25N5O/c1-16-6-2-3-7-18(16)17-10-12-27(14-17)13-11-23-22(28)20-9-5-4-8-19(20)21-24-15-25-26-21/h2-9,15,17H,10-14H2,1H3,(H,23,28)(H,24,25,26)
• InChIKey: FPPOZEAAISMSNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.015596
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4384625
• LogD (pH = 7.4): 2.196045
• Log P: 2.8754761
• 摩尔折射率: 123.4736 cm^3
• 极化性: 42.50032 Å^3
• 极化表面积: 73.91 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: 2
• Log P: 1.92
• LOG S: -3.58
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6