3-methyl-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 580065
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: c1(c(nn(c1)CCC)C)C(=O)NCC1(Cn2c(ncc2)C)CC1
• Canonical SMILES: CCCn1nc(c(c1)C(=O)NCC1(CC1)Cn1ccnc1C)C
• InChI: InChI=1S/C17H25N5O/c1-4-8-22-10-15(13(2)20-22)16(23)19-11-17(5-6-17)12-21-9-7-18-14(21)3/h7,9-10H,4-6,8,11-12H2,1-3H3,(H,19,23)
• InChIKey: AGSLJQWHWJZVMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.489301
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.07153419
• LogD (pH = 7.4): 0.8406632
• Log P: 1.0840234
• 摩尔折射率: 101.0043 cm^3
• 极化性: 33.842136 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.41
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 7