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

• ChemBase编号: 743432
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1(nc[nH]n1)c1cc(C(=O)NCC2CN(CC(C)C)CC2)ccc1
• Canonical SMILES: CC(CN1CCC(C1)CNC(=O)c1cccc(c1)c1n[nH]cn1)C
• InChI: InChI=1S/C18H25N5O/c1-13(2)10-23-7-6-14(11-23)9-19-18(24)16-5-3-4-15(8-16)17-20-12-21-22-17/h3-5,8,12-14H,6-7,9-11H2,1-2H3,(H,19,24)(H,20,21,22)
• InChIKey: JVLKEKCKOCLLDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.402274
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2819752
• LogD (pH = 7.4): -0.17347741
• Log P: 1.4986
• 摩尔折射率: 107.6192 cm^3
• 极化性: 36.731068 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: 2.47
• LOG S: -3.7
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6