5-amino-N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-4-phenyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 385699
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: c1(c(c([nH]n1)N)c1ccccc1)C(=O)NC(c1n(ccn1)C)C1CC1
• Canonical SMILES: O=C(c1n[nH]c(c1c1ccccc1)N)NC(c1nccn1C)C1CC1
• InChI: InChI=1S/C18H20N6O/c1-24-10-9-20-17(24)14(12-7-8-12)21-18(25)15-13(16(19)23-22-15)11-5-3-2-4-6-11/h2-6,9-10,12,14H,7-8H2,1H3,(H,21,25)(H3,19,22,23)
• InChIKey: CFHDIZYVNYCUPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-amino-N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-4-phenyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-amino-N-[cyclopropyl(1-methylimidazol-2-yl)methyl]-4-phenyl-1H-pyrazole-3-carboxamide
• 别名: 5-amino-N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-4-phenyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.33373
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.0340705
• LogD (pH = 7.4): 1.5256578
• Log P: 1.5405661
• 摩尔折射率: 95.9168 cm^3
• 极化性: 36.865276 Å^3
• 极化表面积: 101.62 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: 3
• 质子供体: 3
• Log P: 0.28
• LOG S: -3.2
• 极化表面积: 101.62 Å^2
• 可自由旋转的化学键: 5