5-(1H-1,3-benzodiazol-1-ylmethyl)-N-[1-(4-methyl-1H-imidazol-2-yl)propyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 863293
• 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(c1nc(c[nH]1)C)CC
• Canonical SMILES: CCC(c1[nH]cc(n1)C)NC(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2
• InChI: InChI=1S/C19H21N7O/c1-3-14(18-20-9-12(2)22-18)23-19(27)16-8-13(24-25-16)10-26-11-21-15-6-4-5-7-17(15)26/h4-9,11,14H,3,10H2,1-2H3,(H,20,22)(H,23,27)(H,24,25)
• InChIKey: WUEKBPHLASWUIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-1,3-benzodiazol-1-ylmethyl)-N-[1-(4-methyl-1H-imidazol-2-yl)propyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(1,3-benzodiazol-1-ylmethyl)-N-[1-(4-methyl-1H-imidazol-2-yl)propyl]-1H-pyrazole-3-carboxamide
• 别名: 5-(1H-benzimidazol-1-ylmethyl)-N-[1-(4-methyl-1H-imidazol-2-yl)propyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.574874
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.92846245
• LogD (pH = 7.4): 1.7456111
• Log P: 1.7938313
• 摩尔折射率: 102.1496 cm^3
• 极化性: 39.34343 Å^3
• 极化表面积: 104.28 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: 3
• Log P: 0.34
• LOG S: -3.45
• 极化表面积: 104.28 Å^2
• 可自由旋转的化学键: 6