5-(1H-1,3-benzodiazol-1-ylmethyl)-N-cyclopropyl-N-[(4-hydroxyphenyl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 668989
• 分子式: C22H21N5O2
• 平均质量: 387.43444
• 单一同位素质量: 387.16952494
• SMILES: c1(C(=O)N(C2CC2)Cc2ccc(cc2)O)n[nH]c(c1)Cn1cnc2c1cccc2
• Canonical SMILES: Oc1ccc(cc1)CN(C(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2)C1CC1
• InChI: InChI=1S/C22H21N5O2/c28-18-9-5-15(6-10-18)12-27(17-7-8-17)22(29)20-11-16(24-25-20)13-26-14-23-19-3-1-2-4-21(19)26/h1-6,9-11,14,17,28H,7-8,12-13H2,(H,24,25)
• InChIKey: WSLXRDLRAZETCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-1,3-benzodiazol-1-ylmethyl)-N-cyclopropyl-N-[(4-hydroxyphenyl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(1,3-benzodiazol-1-ylmethyl)-N-cyclopropyl-N-[(4-hydroxyphenyl)methyl]-1H-pyrazole-3-carboxamide
• 别名: 5-(1H-benzimidazol-1-ylmethyl)-N-cyclopropyl-N-(4-hydroxybenzyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.173245
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7169886
• LogD (pH = 7.4): 2.9892693
• Log P: 3.0021534
• 摩尔折射率: 110.3472 cm^3
• 极化性: 42.479256 Å^3
• 极化表面积: 87.04 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: 2
• Log P: 0.76
• LOG S: -2.09
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 6