5-(1H-1,3-benzodiazol-1-ylmethyl)-N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 573954
• 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(c1c([nH]nc1C)C)C
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1cnc2c1cccc2)NC(c1c(C)n[nH]c1C)C
• InChI: InChI=1S/C19H21N7O/c1-11(18-12(2)22-23-13(18)3)21-19(27)16-8-14(24-25-16)9-26-10-20-15-6-4-5-7-17(15)26/h4-8,10-11H,9H2,1-3H3,(H,21,27)(H,22,23)(H,24,25)
• InChIKey: PNBDPCHNZGBNMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-1,3-benzodiazol-1-ylmethyl)-N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(1,3-benzodiazol-1-ylmethyl)-N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1H-pyrazole-3-carboxamide
• 别名: 5-(1H-benzimidazol-1-ylmethyl)-N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.588541
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.3802049
• LogD (pH = 7.4): 1.636203
• Log P: 1.6681687
• 摩尔折射率: 104.1058 cm^3
• 极化性: 39.2529 Å^3
• 极化表面积: 104.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.9
• LOG S: -2.62
• 极化表面积: 104.28 Å^2
• 可自由旋转的化学键: 5