N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-1-(2-methoxyphenyl)-N-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 769637
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(cn(nc1)c1c(OC)cccc1)C(=O)N(Cc1n[nH]c(c1)C1CC1)C
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)N(Cc1n[nH]c(c1)C1CC1)C
• InChI: InChI=1S/C19H21N5O2/c1-23(12-15-9-16(22-21-15)13-7-8-13)19(25)14-10-20-24(11-14)17-5-3-4-6-18(17)26-2/h3-6,9-11,13H,7-8,12H2,1-2H3,(H,21,22)
• InChIKey: YAYRRHDMFLGGPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-1-(2-methoxyphenyl)-N-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-1-(2-methoxyphenyl)-N-methylpyrazole-4-carboxamide
• 别名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-1-(2-methoxyphenyl)-N-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.06792
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9327189
• LogD (pH = 7.4): 1.9328434
• Log P: 1.9328451
• 摩尔折射率: 99.8756 cm^3
• 极化性: 37.566887 Å^3
• 极化表面积: 76.04 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: 1
• Log P: 2.23
• LOG S: -3.66
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 6