N-[1-(methoxymethyl)cyclopentyl]-5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-1H-pyrazole-3-carboxamide

• ChemBase编号: 766776
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c1(n[nH]c(c1)Cn1c(ncc1)C(C)C)C(=O)NC1(COC)CCCC1
• Canonical SMILES: COCC1(CCCC1)NC(=O)c1n[nH]c(c1)Cn1ccnc1C(C)C
• InChI: InChI=1S/C18H27N5O2/c1-13(2)16-19-8-9-23(16)11-14-10-15(22-21-14)17(24)20-18(12-25-3)6-4-5-7-18/h8-10,13H,4-7,11-12H2,1-3H3,(H,20,24)(H,21,22)
• InChIKey: VTUUTVYELSTRLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.606071
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1236789
• LogD (pH = 7.4): 1.921764
• Log P: 1.9572129
• 摩尔折射率: 96.6785 cm^3
• 极化性: 36.471863 Å^3
• 极化表面积: 84.83 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: 4
• 质子供体: 2
• Log P: -0.12
• LOG S: -2.93
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 7