5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-N-[1-(pyridin-4-yl)propyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 746163
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(n[nH]1)C(=O)NC(c1ccncc1)CC
• Canonical SMILES: CCC(c1ccncc1)NC(=O)c1n[nH]c(c1)Cn1c(C)nc2c1cccc2
• InChI: InChI=1S/C21H22N6O/c1-3-17(15-8-10-22-11-9-15)24-21(28)19-12-16(25-26-19)13-27-14(2)23-18-6-4-5-7-20(18)27/h4-12,17H,3,13H2,1-2H3,(H,24,28)(H,25,26)
• InChIKey: BMSXXYHGOKSDHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-N-[1-(pyridin-4-yl)propyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-[(2-methyl-1,3-benzodiazol-1-yl)methyl]-N-[1-(pyridin-4-yl)propyl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(2-methyl-1H-benzimidazol-1-yl)methyl]-N-[1-(4-pyridinyl)propyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.583011
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6995715
• LogD (pH = 7.4): 2.4122362
• Log P: 2.4609678
• 摩尔折射率: 107.485 cm^3
• 极化性: 41.62701 Å^3
• 极化表面积: 88.49 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: 5
• 质子供体: 2
• Log P: 2.61
• LOG S: -5.45
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5