N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide

• ChemBase编号: 347407
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: n1[nH]c(c(c1C)CCCNC(=O)C(N1CCCC1)c1cnccc1)C
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)NCCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H27N5O/c1-14-17(15(2)23-22-14)8-6-10-21-19(25)18(24-11-3-4-12-24)16-7-5-9-20-13-16/h5,7,9,13,18H,3-4,6,8,10-12H2,1-2H3,(H,21,25)(H,22,23)
• InChIKey: HYCTUINPIHJLLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC传统名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-(3-pyridinyl)-2-(1-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.883011
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.49881494
• LogD (pH = 7.4): 1.0487385
• Log P: 1.3022591
• 摩尔折射率: 99.9308 cm^3
• 极化性: 37.928772 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.74
• LOG S: -1.88
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 7