5-(1H-1,3-benzodiazol-1-ylmethyl)-N-[1-(1H-imidazol-1-yl)butan-2-yl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 445345
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: c1(n[nH]c(c1)Cn1cnc2c1cccc2)C(=O)NC(Cn1cncc1)CC
• Canonical SMILES: CCC(NC(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2)Cn1cncc1
• InChI: InChI=1S/C19H21N7O/c1-2-14(10-25-8-7-20-12-25)22-19(27)17-9-15(23-24-17)11-26-13-21-16-5-3-4-6-18(16)26/h3-9,12-14H,2,10-11H2,1H3,(H,22,27)(H,23,24)
• InChIKey: PVXLUBINDSKRML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-1,3-benzodiazol-1-ylmethyl)-N-[1-(1H-imidazol-1-yl)butan-2-yl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(1,3-benzodiazol-1-ylmethyl)-N-[1-(imidazol-1-yl)butan-2-yl]-1H-pyrazole-3-carboxamide
• 别名: 5-(1H-benzimidazol-1-ylmethyl)-N-[1-(1H-imidazol-1-ylmethyl)propyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.603928
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9214511
• LogD (pH = 7.4): 1.6442127
• Log P: 1.6285831
• 摩尔折射率: 102.5291 cm^3
• 极化性: 39.420765 Å^3
• 极化表面积: 93.42 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: 2
• Log P: 0.21
• LOG S: -3.34
• 极化表面积: 93.42 Å^2
• 可自由旋转的化学键: 7