5-benzamido-1-cyclopentyl-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 313316
• 分子式: C27H30N6O2
• 平均质量: 470.5661
• 单一同位素质量: 470.24302423
• SMILES: c1(c2n(cnc2cc(NC(=O)c2ccccc2)c1)C1CCCC1)C(=O)NCCn1nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)CCNC(=O)c1cc(NC(=O)c2ccccc2)cc2c1n(cn2)C1CCCC1
• InChI: InChI=1S/C27H30N6O2/c1-18-14-19(2)33(31-18)13-12-28-27(35)23-15-21(30-26(34)20-8-4-3-5-9-20)16-24-25(23)32(17-29-24)22-10-6-7-11-22/h3-5,8-9,14-17,22H,6-7,10-13H2,1-2H3,(H,28,35)(H,30,34)
• InChIKey: ISADTXQRTKWEAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzamido-1-cyclopentyl-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 6-benzamido-3-cyclopentyl-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3-benzodiazole-4-carboxamide
• 别名: 5-(benzoylamino)-1-cyclopentyl-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 12.614946
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4952447
• LogD (pH = 7.4): 3.5636344
• Log P: 3.5645955
• 摩尔折射率: 148.5206 cm^3
• 极化性: 52.097393 Å^3
• 极化表面积: 93.84 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: 2
• Log P: 4.37
• LOG S: -8.1
• 极化表面积: 93.84 Å^2
• 可自由旋转的化学键: 7