4-{[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl}-5-methyl-1-propyl-1H-pyrazole

• ChemBase编号: 652772
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: c1(c(n(nc1)CCC)C)CN1C(c2cc(OC)ccc2)CCC1
• Canonical SMILES: CCCn1ncc(c1C)CN1CCCC1c1cccc(c1)OC
• InChI: InChI=1S/C19H27N3O/c1-4-10-22-15(2)17(13-20-22)14-21-11-6-9-19(21)16-7-5-8-18(12-16)23-3/h5,7-8,12-13,19H,4,6,9-11,14H2,1-3H3
• InChIKey: IIIDPCPVUIVEIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl}-5-methyl-1-propyl-1H-pyrazole
• IUPAC传统名: 4-{[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl}-5-methyl-1-propylpyrazole
• 别名: 4-{[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl}-5-methyl-1-propyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6735799
• LogD (pH = 7.4): 2.4399867
• Log P: 3.4537606
• 摩尔折射率: 106.2134 cm^3
• 极化性: 36.46399 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.01
• LOG S: -3.05
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6