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

• ChemBase编号: 843303
• 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)n[nH]c(c1)COc1ccccc1
• Canonical SMILES: O=C(N(C1CC1)Cc1nccn1C)c1n[nH]c(c1)COc1ccccc1
• InChI: InChI=1S/C19H21N5O2/c1-23-10-9-20-18(23)12-24(15-7-8-15)19(25)17-11-14(21-22-17)13-26-16-5-3-2-4-6-16/h2-6,9-11,15H,7-8,12-13H2,1H3,(H,21,22)
• InChIKey: SOQMLFHJBZLVMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.070885
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2680494
• LogD (pH = 7.4): 1.7979333
• Log P: 1.8164856
• 摩尔折射率: 98.2008 cm^3
• 极化性: 36.906918 Å^3
• 极化表面积: 76.04 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: 1
• Log P: 0.06
• LOG S: -3.12
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 7