5-(1H-1,3-benzodiazol-1-ylmethyl)-N-{2-[(pyridin-3-yl)amino]ethyl}-1H-pyrazole-3-carboxamide

• ChemBase编号: 524408
• 分子式: C19H19N7O
• 平均质量: 361.40046
• 单一同位素质量: 361.16510826
• SMILES: c1(n[nH]c(c1)Cn1cnc2c1cccc2)C(=O)NCCNc1cnccc1
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1cnc2c1cccc2)NCCNc1cccnc1
• InChI: InChI=1S/C19H19N7O/c27-19(22-9-8-21-14-4-3-7-20-11-14)17-10-15(24-25-17)12-26-13-23-16-5-1-2-6-18(16)26/h1-7,10-11,13,21H,8-9,12H2,(H,22,27)(H,24,25)
• InChIKey: KLBPNKSMTXBCSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 8.6228895
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.38720816
• LogD (pH = 7.4): 0.91375035
• Log P: 0.94883156
• 摩尔折射率: 103.7717 cm^3
• 极化性: 39.165672 Å^3
• 极化表面积: 100.52 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 3
• Log P: -1.14
• LOG S: -2.17
• 极化表面积: 100.52 Å^2