N-{2-[cyclopentyl(methyl)amino]ethyl}-N-methyl-4-(1H-1,2,4-triazol-3-yl)benzamide

• ChemBase编号: 521630
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: n1c(n[nH]c1)c1ccc(C(=O)N(CCN(C2CCCC2)C)C)cc1
• Canonical SMILES: CN(C1CCCC1)CCN(C(=O)c1ccc(cc1)c1n[nH]cn1)C
• InChI: InChI=1S/C18H25N5O/c1-22(16-5-3-4-6-16)11-12-23(2)18(24)15-9-7-14(8-10-15)17-19-13-20-21-17/h7-10,13,16H,3-6,11-12H2,1-2H3,(H,19,20,21)
• InChIKey: LUTDPOSFKIIUEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.71409
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.95501316
• LogD (pH = 7.4): 0.50907856
• Log P: 1.8265119
• 摩尔折射率: 107.6347 cm^3
• 极化性: 36.731323 Å^3
• 极化表面积: 65.12 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: 2.01
• LOG S: -3.3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6