4-{4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]pyridine-2-carbonyl}morpholine

• ChemBase编号: 649652
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1(nc(cc1C)C)C1CN(c2cc(C(=O)N3CCOCC3)ncc2)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)c1ccnc(c1)C(=O)N1CCOCC1
• InChI: InChI=1S/C19H25N5O2/c1-14-11-15(2)24(21-14)17-4-6-23(13-17)16-3-5-20-18(12-16)19(25)22-7-9-26-10-8-22/h3,5,11-12,17H,4,6-10,13H2,1-2H3
• InChIKey: CGVHLVBEDSRLAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]pyridine-2-carbonyl}morpholine
• IUPAC传统名: 4-{4-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]pyridine-2-carbonyl}morpholine
• 别名: 4-({4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-pyrrolidinyl]-2-pyridinyl}carbonyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7791881
• LogD (pH = 7.4): 0.83688736
• Log P: 0.83767384
• 摩尔折射率: 111.2042 cm^3
• 极化性: 37.241833 Å^3
• 极化表面积: 63.49 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: 0.07
• LOG S: -3.16
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 3