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

• ChemBase编号: 497867
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: c1(c(nn(c1C)CC)C)C(=O)NCC1(Cn2c(ncc2)C)CC1
• Canonical SMILES: CCn1nc(c(c1C)C(=O)NCC1(CC1)Cn1ccnc1C)C
• InChI: InChI=1S/C17H25N5O/c1-5-22-13(3)15(12(2)20-22)16(23)19-10-17(6-7-17)11-21-9-8-18-14(21)4/h8-9H,5-7,10-11H2,1-4H3,(H,19,23)
• InChIKey: AEMCVADKDPPHDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 101.63 cm^3
• 极化性: 33.765137 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: 13.839525
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.2517523
• LogD (pH = 7.4): 0.5176982
• Log P: 0.7610623

Provided by Chembridge

• 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
• Log P: 1.0
• LOG S: -2.35