N-[(3S,5S)-5-(diethylcarbamoyl)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-1,3-dimethyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 681481
• 分子式: C18H29N5O4
• 平均质量: 379.45396
• 单一同位素质量: 379.22195443
• SMILES: c1(n(nc(c1)C)C)C(=O)N[C@H]1C[C@H](N(C(=O)COC)C1)C(=O)N(CC)CC
• Canonical SMILES: COCC(=O)N1C[C@H](C[C@H]1C(=O)N(CC)CC)NC(=O)c1cc(nn1C)C
• InChI: InChI=1S/C18H29N5O4/c1-6-22(7-2)18(26)15-9-13(10-23(15)16(24)11-27-5)19-17(25)14-8-12(3)20-21(14)4/h8,13,15H,6-7,9-11H2,1-5H3,(H,19,25)/t13-,15-/m0/s1
• InChIKey: FDDIAPVTBYEUFT-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-5-(diethylcarbamoyl)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-1,3-dimethyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(diethylcarbamoyl)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-2,5-dimethylpyrazole-3-carboxamide
• 别名: (4S)-4-{[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]amino}-N,N-diethyl-1-(methoxyacetyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.544405
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4097464
• LogD (pH = 7.4): -1.4096239
• Log P: -1.4096223
• 摩尔折射率: 111.6585 cm^3
• 极化性: 38.081062 Å^3
• 极化表面积: 96.77 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: 5
• 质子供体: 1
• Log P: -1.34
• LOG S: -2.13
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 7