N-cyclohexyl-3-(4-methyl-4H-1,2,4-triazol-3-yl)-N-(pyridin-2-ylmethyl)propanamide

• ChemBase编号: 606543
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: n1(c(nnc1)CCC(=O)N(Cc1ncccc1)C1CCCCC1)C
• Canonical SMILES: O=C(N(C1CCCCC1)Cc1ccccn1)CCc1nncn1C
• InChI: InChI=1S/C18H25N5O/c1-22-14-20-21-17(22)10-11-18(24)23(16-8-3-2-4-9-16)13-15-7-5-6-12-19-15/h5-7,12,14,16H,2-4,8-11,13H2,1H3
• InChIKey: RZRMIWCAUVIFIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3-(4-methyl-4H-1,2,4-triazol-3-yl)-N-(pyridin-2-ylmethyl)propanamide
• IUPAC传统名: N-cyclohexyl-3-(4-methyl-1,2,4-triazol-3-yl)-N-(pyridin-2-ylmethyl)propanamide
• 别名: N-cyclohexyl-3-(4-methyl-4H-1,2,4-triazol-3-yl)-N-(pyridin-2-ylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0760324
• LogD (pH = 7.4): 1.0936507
• Log P: 1.0938803
• 摩尔折射率: 94.023 cm^3
• 极化性: 35.61428 Å^3
• 极化表面积: 63.91 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: 0
• Log P: 1.08
• LOG S: -1.21
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6