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

• ChemBase编号: 490078
• 分子式: C19H19N7O
• 平均质量: 361.40046
• 单一同位素质量: 361.16510826
• SMILES: c1(n[nH]c(c1)Cn1cnc2c1cccc2)C(=O)NC(Cc1nccnc1)C
• Canonical SMILES: CC(NC(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2)Cc1cnccn1
• InChI: InChI=1S/C19H19N7O/c1-13(8-14-10-20-6-7-21-14)23-19(27)17-9-15(24-25-17)11-26-12-22-16-4-2-3-5-18(16)26/h2-7,9-10,12-13H,8,11H2,1H3,(H,23,27)(H,24,25)
• InChIKey: YICHYOMDZQITSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-1,3-benzodiazol-1-ylmethyl)-N-[1-(pyrazin-2-yl)propan-2-yl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(1,3-benzodiazol-1-ylmethyl)-N-[1-(pyrazin-2-yl)propan-2-yl]-1H-pyrazole-3-carboxamide
• 别名: 5-(1H-benzimidazol-1-ylmethyl)-N-[1-methyl-2-(2-pyrazinyl)ethyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.609885
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6309492
• LogD (pH = 7.4): 0.88548034
• Log P: 0.9161929
• 摩尔折射率: 100.5406 cm^3
• 极化性: 38.971184 Å^3
• 极化表面积: 101.38 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: 6
• 质子供体: 2
• Log P: 0.99
• LOG S: -4.65
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 6