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

• ChemBase编号: 848676
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: c1(n[nH]c(c1)Cn1c(ncc1)C(C)C)C(=O)N(CC1N(CCC1)C)C
• Canonical SMILES: CN1CCCC1CN(C(=O)c1n[nH]c(c1)Cn1ccnc1C(C)C)C
• InChI: InChI=1S/C18H28N6O/c1-13(2)17-19-7-9-24(17)11-14-10-16(21-20-14)18(25)23(4)12-15-6-5-8-22(15)3/h7,9-10,13,15H,5-6,8,11-12H2,1-4H3,(H,20,21)
• InChIKey: VNGVWOAZEWPRLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-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-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(2-isopropyl-1H-imidazol-1-yl)methyl]-N-methyl-N-[(1-methyl-2-pyrrolidinyl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.564126
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1544423
• LogD (pH = 7.4): 0.42720056
• Log P: 1.3635768
• 摩尔折射率: 99.4592 cm^3
• 极化性: 37.289368 Å^3
• 极化表面积: 70.05 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: 5
• 质子供体: 1
• Log P: 1.29
• LOG S: -2.56
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 5