5-(1H-1,3-benzodiazol-1-ylmethyl)-N-{1-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]ethyl}-1H-pyrazole-3-carboxamide

• ChemBase编号: 476780
• 分子式: C19H22N8O
• 平均质量: 378.43098
• 单一同位素质量: 378.19165736
• SMILES: c1(n(cnn1)C(C)C)C(NC(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2)C
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1cnc2c1cccc2)NC(c1nncn1C(C)C)C
• InChI: InChI=1S/C19H22N8O/c1-12(2)27-11-21-25-18(27)13(3)22-19(28)16-8-14(23-24-16)9-26-10-20-15-6-4-5-7-17(15)26/h4-8,10-13H,9H2,1-3H3,(H,22,28)(H,23,24)
• InChIKey: RQOUWNQWXAIXOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-1,3-benzodiazol-1-ylmethyl)-N-{1-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]ethyl}-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(1,3-benzodiazol-1-ylmethyl)-N-[1-(4-isopropyl-1,2,4-triazol-3-yl)ethyl]-1H-pyrazole-3-carboxamide
• 别名: 5-(1H-benzimidazol-1-ylmethyl)-N-[1-(4-isopropyl-4H-1,2,4-triazol-3-yl)ethyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.575667
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.89118713
• LogD (pH = 7.4): 1.143848
• Log P: 1.1765462
• 摩尔折射率: 107.3144 cm^3
• 极化性: 40.306675 Å^3
• 极化表面积: 106.31 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: 5
• 质子供体: 2
• Log P: -0.01
• LOG S: -3.26
• 极化表面积: 106.31 Å^2
• 可自由旋转的化学键: 6