N-cyclopropyl-2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]propanamide

• ChemBase编号: 562855
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: n1(C(C(=O)N(Cc2n(ccn2)C)C2CC2)C)nc(cc1C)C
• Canonical SMILES: O=C(C(n1nc(cc1C)C)C)N(C1CC1)Cc1nccn1C
• InChI: InChI=1S/C16H23N5O/c1-11-9-12(2)21(18-11)13(3)16(22)20(14-5-6-14)10-15-17-7-8-19(15)4/h7-9,13-14H,5-6,10H2,1-4H3
• InChIKey: KDPDDDUVFKFUNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]propanamide
• IUPAC传统名: N-cyclopropyl-2-(3,5-dimethylpyrazol-1-yl)-N-[(1-methylimidazol-2-yl)methyl]propanamide
• 别名: N-cyclopropyl-2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.236686
• LogD (pH = 7.4): 0.76991546
• Log P: 0.7876046
• 摩尔折射率: 95.899 cm^3
• 极化性: 32.2082 Å^3
• 极化表面积: 55.95 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: 3
• 质子供体: 0
• Log P: 1.07
• LOG S: -2.31
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5