N-({1-[(3,4-dimethylphenyl)methyl]pyrrolidin-3-yl}methyl)-1H-1,2,4-triazole-5-carboxamide

• ChemBase编号: 436017
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c1(ncn[nH]1)C(=O)NCC1CN(Cc2cc(c(cc2)C)C)CC1
• Canonical SMILES: O=C(c1ncn[nH]1)NCC1CCN(C1)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C17H23N5O/c1-12-3-4-14(7-13(12)2)9-22-6-5-15(10-22)8-18-17(23)16-19-11-20-21-16/h3-4,7,11,15H,5-6,8-10H2,1-2H3,(H,18,23)(H,19,20,21)
• InChIKey: BRBYTAQITOVUIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3,4-dimethylphenyl)methyl]pyrrolidin-3-yl}methyl)-1H-1,2,4-triazole-5-carboxamide
• IUPAC传统名: N-({1-[(3,4-dimethylphenyl)methyl]pyrrolidin-3-yl}methyl)-2H-1,2,4-triazole-3-carboxamide
• 别名: N-{[1-(3,4-dimethylbenzyl)pyrrolidin-3-yl]methyl}-1H-1,2,4-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 6.077692
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.72541976
• LogD (pH = 7.4): -0.10230777
• Log P: -0.06391911
• 摩尔折射率: 92.6361 cm^3
• 极化性: 34.069336 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.49
• LOG S: -2.76
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5