3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-({4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 607964
• 分子式: C26H37N3O5
• 平均质量: 471.58908
• 单一同位素质量: 471.2733213
• SMILES: n1(nc(cc1C)C)CCC(=O)N(Cc1cc(OCC2(COC2)C)c(cc1)OC)CC1OCCC1
• Canonical SMILES: COc1ccc(cc1OCC1(C)COC1)CN(C(=O)CCn1nc(cc1C)C)CC1CCCO1
• InChI: InChI=1S/C26H37N3O5/c1-19-12-20(2)29(27-19)10-9-25(30)28(15-22-6-5-11-33-22)14-21-7-8-23(31-4)24(13-21)34-18-26(3)16-32-17-26/h7-8,12-13,22H,5-6,9-11,14-18H2,1-4H3
• InChIKey: UEESJOLKIYGNJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-({4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: 3-(3,5-dimethylpyrazol-1-yl)-N-({4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)propanamide
• 别名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{4-methoxy-3-[(3-methyl-3-oxetanyl)methoxy]benzyl}-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.1345968
• LogD (pH = 7.4): 2.1375895
• Log P: 2.1376278
• 摩尔折射率: 141.0775 cm^3
• 极化性: 50.384365 Å^3
• 极化表面积: 75.05 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.31
• LOG S: -4.36
• 极化表面积: 75.05 Å^2
• 可自由旋转的化学键: 10