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

• ChemBase编号: 865250
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: n1(c2c(C(=O)NCCN3CC(c4c(C)cccc4)CC3)cccc2)cnnc1
• Canonical SMILES: O=C(c1ccccc1n1cnnc1)NCCN1CCC(C1)c1ccccc1C
• InChI: InChI=1S/C22H25N5O/c1-17-6-2-3-7-19(17)18-10-12-26(14-18)13-11-23-22(28)20-8-4-5-9-21(20)27-15-24-25-16-27/h2-9,15-16,18H,10-14H2,1H3,(H,23,28)
• InChIKey: PWCDOBPBVJBIJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.242502
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.672064
• LogD (pH = 7.4): 1.0577247
• Log P: 2.2869153
• 摩尔折射率: 123.3656 cm^3
• 极化性: 42.505367 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: 2.08
• LOG S: -3.71
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6