N-cyclopentyl-1,3-dimethyl-N-({3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 598051
• 分子式: C23H31N3O3
• 平均质量: 397.51054
• 单一同位素质量: 397.23654187
• SMILES: c1(C(=O)N(Cc2cc(OCC3(COC3)C)ccc2)C2CCCC2)n(nc(c1)C)C
• Canonical SMILES: Cc1nn(c(c1)C(=O)N(C1CCCC1)Cc1cccc(c1)OCC1(C)COC1)C
• InChI: InChI=1S/C23H31N3O3/c1-17-11-21(25(3)24-17)22(27)26(19-8-4-5-9-19)13-18-7-6-10-20(12-18)29-16-23(2)14-28-15-23/h6-7,10-12,19H,4-5,8-9,13-16H2,1-3H3
• InChIKey: OBHLFAIWBANKTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-1,3-dimethyl-N-({3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-cyclopentyl-2,5-dimethyl-N-({3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)pyrazole-3-carboxamide
• 别名: N-cyclopentyl-1,3-dimethyl-N-{3-[(3-methyl-3-oxetanyl)methoxy]benzyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8943198
• LogD (pH = 7.4): 2.894437
• Log P: 2.8944385
• 摩尔折射率: 123.9728 cm^3
• 极化性: 43.261906 Å^3
• 极化表面积: 56.59 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: 5
• 质子供体: 0
• Log P: 2.67
• LOG S: -4.98
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7