3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)propanamide

• ChemBase编号: 852024
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: c1(c([nH]nc1C)C)CCC(=O)NCC1(Cn2c(ncc2)C)CC1
• Canonical SMILES: O=C(NCC1(CC1)Cn1ccnc1C)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H25N5O/c1-12-15(13(2)21-20-12)4-5-16(23)19-10-17(6-7-17)11-22-9-8-18-14(22)3/h8-9H,4-7,10-11H2,1-3H3,(H,19,23)(H,20,21)
• InChIKey: MZNXZEQFMJNMLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): -0.31046787
• LogD (pH = 7.4): 0.46191087
• Log P: 0.7053123
• 摩尔折射率: 90.3178 cm^3
• 极化性: 34.05013 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.054042
• 质子受体: 3
• 质子供体: 2

Provided by Chembridge

• Log P: 0.41
• LOG S: -1.85
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 2