N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 551871
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: n1n(c(c(c1C)CCC(=O)NC(c1n(ccn1)C)C1CC1)C)C
• Canonical SMILES: O=C(NC(c1nccn1C)C1CC1)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C17H25N5O/c1-11-14(12(2)22(4)20-11)7-8-15(23)19-16(13-5-6-13)17-18-9-10-21(17)3/h9-10,13,16H,5-8H2,1-4H3,(H,19,23)
• InChIKey: PZCCXEMSXOKJQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 0.45
• LOG S: -1.89
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1

JChem

• 摩尔折射率: 100.8085 cm^3
• 极化性: 33.965675 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
• Acid pKa: 13.004911
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6173436
• LogD (pH = 7.4): 1.1115644
• Log P: 1.126467