1-(1-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}pyrrolidin-3-yl)-3,5-dimethyl-1H-pyrazole

• ChemBase编号: 457156
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: n1(nc(cc1C)C)C1CN(Cc2n(ccn2)CCOC)CC1
• Canonical SMILES: COCCn1ccnc1CN1CCC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C16H25N5O/c1-13-10-14(2)21(18-13)15-4-6-19(11-15)12-16-17-5-7-20(16)8-9-22-3/h5,7,10,15H,4,6,8-9,11-12H2,1-3H3
• InChIKey: TYPRWCKVFUPCPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}pyrrolidin-3-yl)-3,5-dimethyl-1H-pyrazole
• IUPAC传统名: 1-(1-{[1-(2-methoxyethyl)imidazol-2-yl]methyl}pyrrolidin-3-yl)-3,5-dimethylpyrazole
• 别名: 1-(1-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}pyrrolidin-3-yl)-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): -0.8017744
• LogD (pH = 7.4): 0.42653608
• Log P: 0.55475384
• 摩尔折射率: 98.1229 cm^3
• 极化性: 33.1307 Å^3
• 极化表面积: 48.11 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: 4
• 质子供体: 0
• Log P: 1.27
• LOG S: -1.49
• 极化表面积: 48.11 Å^2
• 可自由旋转的化学键: 6