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

• ChemBase编号: 468324
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: c1(c(n[nH]c1)C1CCCCC1)C(=O)NCC1(Cn2c(ncc2)C)CC1
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)NCC1(CC1)Cn1ccnc1C
• InChI: InChI=1S/C19H27N5O/c1-14-20-9-10-24(14)13-19(7-8-19)12-21-18(25)16-11-22-23-17(16)15-5-3-2-4-6-15/h9-11,15H,2-8,12-13H2,1H3,(H,21,25)(H,22,23)
• InChIKey: LAFWTKDSTJPHJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.338214
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1820536
• LogD (pH = 7.4): 1.9508735
• Log P: 2.1945193
• 摩尔折射率: 97.7179 cm^3
• 极化性: 36.87391 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.22
• LOG S: -3.59
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6