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

• ChemBase编号: 393901
• 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(c1n(ncc1)C)CC
• Canonical SMILES: CCC(c1ccnn1C)NC(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2
• InChI: InChI=1S/C19H21N7O/c1-3-14(17-8-9-21-25(17)2)22-19(27)16-10-13(23-24-16)11-26-12-20-15-6-4-5-7-18(15)26/h4-10,12,14H,3,11H2,1-2H3,(H,22,27)(H,23,24)
• InChIKey: HBXFIUICYWRGNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.581815
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6180841
• LogD (pH = 7.4): 1.8711059
• Log P: 1.9034367
• 摩尔折射率: 113.9821 cm^3
• 极化性: 39.331585 Å^3
• 极化表面积: 93.42 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: 0.36
• LOG S: -2.16
• 极化表面积: 93.42 Å^2
• 可自由旋转的化学键: 6