N-cyclopropyl-1-(2-methoxyphenyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 499230
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(C(=O)N(Cc2n(ccn2)C)C2CC2)cn(nc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)N(C1CC1)Cc1nccn1C
• InChI: InChI=1S/C19H21N5O2/c1-22-10-9-20-18(22)13-23(15-7-8-15)19(25)14-11-21-24(12-14)16-5-3-4-6-17(16)26-2/h3-6,9-12,15H,7-8,13H2,1-2H3
• InChIKey: BBOSHRYGEFOGJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.019356
• LogD (pH = 7.4): 1.5501455
• Log P: 1.5677956
• 摩尔折射率: 98.757 cm^3
• 极化性: 37.57286 Å^3
• 极化表面积: 65.18 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: 4
• 质子供体: 0
• Log P: 1.27
• LOG S: -2.85
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 6