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

• ChemBase编号: 740696
• 分子式: C20H21N7O
• 平均质量: 375.42704
• 单一同位素质量: 375.18075833
• SMILES: c1(n[nH]c(c1)Cn1cnc2c1cccc2)C(=O)N(Cc1n[nH]c(c1)C1CC1)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2)Cc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C20H21N7O/c1-26(10-14-8-17(24-22-14)13-6-7-13)20(28)18-9-15(23-25-18)11-27-12-21-16-4-2-3-5-19(16)27/h2-5,8-9,12-13H,6-7,10-11H2,1H3,(H,22,24)(H,23,25)
• InChIKey: TWHFJCWOUGDKHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.489733
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5639021
• LogD (pH = 7.4): 1.8400011
• Log P: 1.8491406
• 摩尔折射率: 106.6634 cm^3
• 极化性: 40.44634 Å^3
• 极化表面积: 95.49 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: 2
• Log P: 0.28
• LOG S: -3.49
• 极化表面积: 95.49 Å^2
• 可自由旋转的化学键: 6