1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-3-yl]-3,5-dimethyl-1H-pyrazole

• ChemBase编号: 512700
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: n1(nc(cc1C)C)C1CN(Cc2cc3c(OCCO3)cc2)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C18H23N3O2/c1-13-9-14(2)21(19-13)16-5-6-20(12-16)11-15-3-4-17-18(10-15)23-8-7-22-17/h3-4,9-10,16H,5-8,11-12H2,1-2H3
• InChIKey: CWIJLKNROUPUDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-3-yl]-3,5-dimethyl-1H-pyrazole
• IUPAC传统名: 1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-3-yl]-3,5-dimethylpyrazole
• 别名: 1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-pyrrolidinyl]-3,5-dimethyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5802291
• LogD (pH = 7.4): 1.1897416
• Log P: 1.9364893
• 摩尔折射率: 100.8583 cm^3
• 极化性: 34.482426 Å^3
• 极化表面积: 39.52 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: 0
• Log P: 2.44
• LOG S: -2.56
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 3