N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-methyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 632982
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(n[nH]c(c1)Cn1nc(cc1C)C)C(=O)N(CC1Oc2c(C1)cccc2)C
• Canonical SMILES: Cc1nn(c(c1)C)Cc1[nH]nc(c1)C(=O)N(CC1Cc2c(O1)cccc2)C
• InChI: InChI=1S/C20H23N5O2/c1-13-8-14(2)25(23-13)11-16-10-18(22-21-16)20(26)24(3)12-17-9-15-6-4-5-7-19(15)27-17/h4-8,10,17H,9,11-12H2,1-3H3,(H,21,22)
• InChIKey: XCDHSBBUTBQDMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-methyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-5-[(3,5-dimethylpyrazol-1-yl)methyl]-N-methyl-1H-pyrazole-3-carboxamide
• 别名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-methyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.135086
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1054533
• LogD (pH = 7.4): 2.1004848
• Log P: 2.1082435
• 摩尔折射率: 114.9119 cm^3
• 极化性: 38.583473 Å^3
• 极化表面积: 76.04 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: 5
• 质子供体: 1
• Log P: 2.04
• LOG S: -5.03
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 5