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

• ChemBase编号: 354886
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(C(=O)N(C2c3c(CCC2)cccc3)C)n[nH]c(c1)Cn1c(ncc1)C(C)C
• Canonical SMILES: CN(C1CCCc2c1cccc2)C(=O)c1n[nH]c(c1)Cn1ccnc1C(C)C
• InChI: InChI=1S/C22H27N5O/c1-15(2)21-23-11-12-27(21)14-17-13-19(25-24-17)22(28)26(3)20-10-6-8-16-7-4-5-9-18(16)20/h4-5,7,9,11-13,15,20H,6,8,10,14H2,1-3H3,(H,24,25)
• InChIKey: PAMLOQYQWNACSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-[(2-isopropylimidazol-1-yl)methyl]-N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-pyrazole-3-carboxamide
• 别名: 5-[(2-isopropyl-1H-imidazol-1-yl)methyl]-N-methyl-N-(1,2,3,4-tetrahydro-1-naphthalenyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.501508
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8291235
• LogD (pH = 7.4): 3.6423242
• Log P: 3.7908058
• 摩尔折射率: 111.0233 cm^3
• 极化性: 41.584217 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.31
• LOG S: -5.81
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4