3-cyclopropyl-N-(2,3-dihydro-1H-inden-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 403499
• 分子式: C16H17N3O
• 平均质量: 267.32568
• 单一同位素质量: 267.13716218
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)NC1Cc2c(C1)cccc2
• Canonical SMILES: O=C(c1[nH]nc(c1)C1CC1)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C16H17N3O/c20-16(15-9-14(18-19-15)10-5-6-10)17-13-7-11-3-1-2-4-12(11)8-13/h1-4,9-10,13H,5-8H2,(H,17,20)(H,18,19)
• InChIKey: UYUBUEIQEGRQMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-N-(2,3-dihydro-1H-inden-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-(2,3-dihydro-1H-inden-2-yl)-2H-pyrazole-3-carboxamide
• 别名: 3-cyclopropyl-N-(2,3-dihydro-1H-inden-2-yl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.712547
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.2955852
• LogD (pH = 7.4): 2.2936447
• Log P: 2.2957036
• 摩尔折射率: 77.9361 cm^3
• 极化性: 29.077003 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.8
• LOG S: -2.69
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 3