5-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-1-methyl-3-(propan-2-yl)-1H-pyrazole

• ChemBase编号: 513859
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(C(=O)N2C(c3cc(OC)ccc3)CCC2)n(nc(c1)C(C)C)C
• Canonical SMILES: COc1cccc(c1)C1CCCN1C(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C19H25N3O2/c1-13(2)16-12-18(21(3)20-16)19(23)22-10-6-9-17(22)14-7-5-8-15(11-14)24-4/h5,7-8,11-13,17H,6,9-10H2,1-4H3
• InChIKey: GMICWHLPWVXQKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-1-methyl-3-(propan-2-yl)-1H-pyrazole
• IUPAC传统名: 3-isopropyl-5-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-1-methylpyrazole
• 别名: 3-isopropyl-5-{[2-(3-methoxyphenyl)-1-pyrrolidinyl]carbonyl}-1-methyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0262852
• LogD (pH = 7.4): 3.0263572
• Log P: 3.0263581
• 摩尔折射率: 105.7906 cm^3
• 极化性: 35.926495 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 1.45
• LOG S: -2.83
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4