5-(1H-1,3-benzodiazol-1-ylmethyl)-N-cyclopentyl-N-propyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 435489
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(C(=O)N(C2CCCC2)CCC)n[nH]c(c1)Cn1cnc2c1cccc2
• Canonical SMILES: CCCN(C(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2)C1CCCC1
• InChI: InChI=1S/C20H25N5O/c1-2-11-25(16-7-3-4-8-16)20(26)18-12-15(22-23-18)13-24-14-21-17-9-5-6-10-19(17)24/h5-6,9-10,12,14,16H,2-4,7-8,11,13H2,1H3,(H,22,23)
• InChIKey: DNCIEBNUQSADCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-1,3-benzodiazol-1-ylmethyl)-N-cyclopentyl-N-propyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(1,3-benzodiazol-1-ylmethyl)-N-cyclopentyl-N-propyl-1H-pyrazole-3-carboxamide
• 别名: 5-(1H-benzimidazol-1-ylmethyl)-N-cyclopentyl-N-propyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.484874
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0645952
• LogD (pH = 7.4): 3.3405368
• Log P: 3.3497133
• 摩尔折射率: 102.2283 cm^3
• 极化性: 39.65338 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.39
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6