N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-2-(trimethyl-1H-pyrazol-1-yl)acetamide

• ChemBase编号: 794629
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: n1(nc(c(c1C)C)C)CC(=O)NCC1(Cn2c(ncc2)C)CC1
• Canonical SMILES: O=C(Cn1nc(c(c1C)C)C)NCC1(CC1)Cn1ccnc1C
• InChI: InChI=1S/C17H25N5O/c1-12-13(2)20-22(14(12)3)9-16(23)19-10-17(5-6-17)11-21-8-7-18-15(21)4/h7-8H,5-6,9-11H2,1-4H3,(H,19,23)
• InChIKey: PPHNKHKNXWAREV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-2-(trimethyl-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-({1-[(2-methylimidazol-1-yl)methyl]cyclopropyl}methyl)-2-(trimethylpyrazol-1-yl)acetamide
• 别名: N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-2-(3,4,5-trimethyl-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.297954
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.27652568
• LogD (pH = 7.4): 0.4946896
• Log P: 0.73807615
• 摩尔折射率: 100.751 cm^3
• 极化性: 33.97442 Å^3
• 极化表面积: 64.74 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: 3
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.13
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6