N-(1-cyclopentyl-3-methyl-1H-pyrazol-5-yl)-2-(dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 816575
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(n(nc(c1)C)C1CCCC1)NC(=O)N1C(c2c(onc2C)C)CCC1
• Canonical SMILES: Cc1cc(n(n1)C1CCCC1)NC(=O)N1CCCC1c1c(C)noc1C
• InChI: InChI=1S/C19H27N5O2/c1-12-11-17(24(21-12)15-7-4-5-8-15)20-19(25)23-10-6-9-16(23)18-13(2)22-26-14(18)3/h11,15-16H,4-10H2,1-3H3,(H,20,25)
• InChIKey: XWPAEVOSJQVAGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cyclopentyl-3-methyl-1H-pyrazol-5-yl)-2-(dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: N-(2-cyclopentyl-5-methylpyrazol-3-yl)-2-(dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carboxamide
• 别名: N-(1-cyclopentyl-3-methyl-1H-pyrazol-5-yl)-2-(3,5-dimethylisoxazol-4-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.172359
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2129593
• LogD (pH = 7.4): 2.2134929
• Log P: 2.2135005
• 摩尔折射率: 111.5595 cm^3
• 极化性: 37.24482 Å^3
• 极化表面积: 76.19 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: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.75
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 3