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

• ChemBase编号: 825540
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(C(=O)N(C2CC2)Cc2cn(nc2)C)n[nH]c(c1)COc1ccccc1
• Canonical SMILES: Cn1ncc(c1)CN(C(=O)c1n[nH]c(c1)COc1ccccc1)C1CC1
• InChI: InChI=1S/C19H21N5O2/c1-23-11-14(10-20-23)12-24(16-7-8-16)19(25)18-9-15(21-22-18)13-26-17-5-3-2-4-6-17/h2-6,9-11,16H,7-8,12-13H2,1H3,(H,21,22)
• InChIKey: AWFIEMXPNJESRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.073848
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0658803
• LogD (pH = 7.4): 2.0650754
• Log P: 2.0659733
• 摩尔折射率: 109.9257 cm^3
• 极化性: 36.89947 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: 0.0
• LOG S: -3.07
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 7