N-cyclopropyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 316657
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: C1(C(=O)N(C2CC2)Cc2cn(nc2)C)CN(C(=O)C1)Cc1ccncc1
• Canonical SMILES: Cn1ncc(c1)CN(C(=O)C1CN(C(=O)C1)Cc1ccncc1)C1CC1
• InChI: InChI=1S/C19H23N5O2/c1-22-10-15(9-21-22)12-24(17-2-3-17)19(26)16-8-18(25)23(13-16)11-14-4-6-20-7-5-14/h4-7,9-10,16-17H,2-3,8,11-13H2,1H3
• InChIKey: MUIGZYVMKOGOPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-N-[(1-methylpyrazol-4-yl)methyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-cyclopropyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-5-oxo-1-(4-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3218575
• LogD (pH = 7.4): -0.21379396
• Log P: -0.21217334
• 摩尔折射率: 108.039 cm^3
• 极化性: 36.98293 Å^3
• 极化表面积: 71.33 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: -1.22
• LOG S: -0.74
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6