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

• ChemBase编号: 715804
• 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)N(CCn1nccc1)CC
• Canonical SMILES: CCN(C(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2)CCn1cccn1
• InChI: InChI=1S/C19H21N7O/c1-2-24(10-11-26-9-5-8-21-26)19(27)17-12-15(22-23-17)13-25-14-20-16-6-3-4-7-18(16)25/h3-9,12,14H,2,10-11,13H2,1H3,(H,22,23)
• InChIKey: PHIANNIHVLHGGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.497104
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4168205
• LogD (pH = 7.4): 1.6929877
• Log P: 1.7020699
• 摩尔折射率: 114.2835 cm^3
• 极化性: 39.41488 Å^3
• 极化表面积: 84.63 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: 6
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.98
• 极化表面积: 84.63 Å^2
• 可自由旋转的化学键: 6