N-[1-(cyclohexylmethyl)-1H-pyrazol-5-yl]-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 329713
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: C(=O)(Nc1n(ncc1)CC1CCCCC1)N1C(c2noc(c2)C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1noc(c1)C)Nc1ccnn1CC1CCCCC1
• InChI: InChI=1S/C19H27N5O2/c1-14-12-16(22-26-14)17-8-5-11-23(17)19(25)21-18-9-10-20-24(18)13-15-6-3-2-4-7-15/h9-10,12,15,17H,2-8,11,13H2,1H3,(H,21,25)
• InChIKey: XLCCPQJYNYBOKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohexylmethyl)-1H-pyrazol-5-yl]-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: N-[2-(cyclohexylmethyl)pyrazol-3-yl]-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carboxamide
• 别名: N-[1-(cyclohexylmethyl)-1H-pyrazol-5-yl]-2-(5-methylisoxazol-3-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.199073
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9439354
• LogD (pH = 7.4): 2.9440012
• Log P: 2.9440026
• 摩尔折射率: 111.2612 cm^3
• 极化性: 37.40109 Å^3
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.9
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 4